2OH-BNPP1 - ≥99% , CAS No.833481-73-5

CAS: 833481-73-5 Cat. No.: O413000 분자식: C₁₆H₁₉N₅O 분자량: 297.35

등급 & 순도 ≥99%

Synonyms

Phenol,2-​[[4-​amino-​1-​(1,​1-​dimethylethyl)​-​1H-​pyrazolo[3,​4-​d]​pyrimidin-​3-​yl]​methyl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

2OH-BNPP1 2OH-BNPP1 is an inhibitor of the kinase activity of BUB1 (budding uninhibited by benzimidazoles-1, BUB1 Mitotic Checkpoint Serine/Threonine Kinase) that can be used for the treatment of cancer.

Targets

BUB1

사양

동의어

Phenol,2-​[[4-​amino-​1-​(1,​1-​dimethylethyl)​-​1H-​pyrazolo[3,​4-​d]​pyrimidin-​3-​yl]​methyl]​-

사양 및 순도

≥99%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥99%

이름과 식별자

Pubchem Sid

528757710

정식 스마일

CC(C)(C)N1C2=NC=NC(=C2C(=N1)CC3=CC=CC=C3O)N

IUPAC Name

2-[(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol

InChIKey

LWLCFWPPMNPMOI-UHFFFAOYSA-N

INCHI

1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)11(20-21)8-10-6-4-5-7-12(10)22/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)

이성체 SMILES

CC(C)(C)N1C2=NC=NC(=C2C(=N1)CC3=CC=CC=C3O)N

분자량

297.35

Reaxy-Rn

25901872

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25901872&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyrazolopyrimidines
      • Subclass Pyrazolo[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyrazolopyrimidines
• Subclass: Pyrazolo[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolo[3,4-d]pyrimidines
• Alternative Parents: Aminopyrimidines and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Imidolactams Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrazolo[3,4-d]pyrimidine - Aminopyrimidine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine ring.
• 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

• 용해성: Solubility (25°C) In vitro DMSO: 59 mg/mL (198.41 mM); Ethanol: 5 mg/mL (16.81 mM); Water: Insoluble
• 분자량: 297.350 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 297.159 Da
• Monoisotopic Mass: 297.159 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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