Brilacidin , CAS No.1224095-98-0

CAS: 1224095-98-0 Cat. No.: B1346671 분자식: C₄₀H₅₀F₆N₁₄O₆ 분자량: 936.9 PubChem CID: 25023695

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

작업 유형

INHIBITOR

제품 특성

ALogP

0.3

이름과 식별자

정식 스마일

C1CNCC1OC2=C(C=C(C=C2NC(=O)C3=CC(=NC=N3)C(=O)NC4=CC(=CC(=C4OC5CCNC5)NC(=O)CCCCN=C(N)N)C(F)(F)F)C(F)(F)F)NC(=O)CCCCN=C(N)N

IUPAC Name

4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide

InChIKey

QPDYBCZNGUJZDK-DNQXCXABSA-N

INCHI

1S/C40H50F6N14O6/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t23-,24-/m1/s1

이성체 SMILES

C1CNC[C@@H]1OC2=C(C=C(C=C2NC(=O)C3=CC(=NC=N3)C(=O)NC4=CC(=CC(=C4O[C@@H]5CCNC5)NC(=O)CCCCN=C(N)N)C(F)(F)F)C(F)(F)F)NC(=O)CCCCN=C(N)N

대체 CAS

1224095-98-0

PubChem CID

25023695

MeSH 용어

brilacidin;brilacidin tetrahydrochloride;N4,N6-bis(3-((5-(carbamimidoylamino)pentanoyl)amino(-2-((3R)-pyrrolidin-3-yloxy)-5-(trifluoromethyl)phenyl)pyrimidine-4,6-dicarboxamide;PMX 30063;PMX-30063;PMX-30063 free base;PMX30063;PMX30063 free base

분자량

936.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Trifluoromethylbenzenes Pyrimidinecarboxylic acids and derivatives Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides N-arylamides Alkyl aryl ethers Fatty amides Pyrrolidines Heteroaromatic compounds Secondary carboxylic acid amides Guanidines Amino acids and derivatives Azacyclic compounds Carboximidamides Propargyl-type 1,3-dipolar organic compounds Dialkylamines Carbonyl compounds Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Trifluoromethylbenzene - Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Fatty amide - Pyrimidine - Fatty acyl - Heteroaromatic compound - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Carboximidamide - Secondary amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Alkyl fluoride - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 936.900 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 20
• Exact Mass: 936.394 Da
• Monoisotopic Mass: 936.394 Da
• Topological Polar Surface Area: 314.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1224095-98-0, the molecular formula is C40H50F6N14O6, and the molecular weight is 936.9 g/mol. InChIKey QPDYBCZNGUJZDK-DNQXCXABSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.