≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC.Cl |
|---|---|
| IUPAC Name | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide;hydrochloride |
| InChIKey | QZBHDFGFNVMONB-UHFFFAOYSA-N |
| INCHI | 1S/C27H34F3N7O3.ClH/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2;/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34);1H |
| Isomeric SMILES | CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC.Cl |
| PubChem CID | 91826087 |
| Molecular Weight | 598.06 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrimidodiazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrimidodiazepines |
| Alternative Parents | 2-halobenzoic acids and derivatives Methoxyanilines Benzamides Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Dialkylarylamines 1,4-diazepines Alkyl aryl ethers Aminopyrimidines and derivatives Fluorobenzenes Piperidines Aryl fluorides Imidolactams Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Hydrochlorides Organic oxides Organofluorides Alkyl fluorides Carbonyl compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrimidodiazepine - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Methoxyaniline - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Phenol ether - Dialkylarylamine - Benzoyl - Aniline or substituted anilines - Anisole - Methoxybenzene - Para-diazepine - Halobenzene - Aminopyrimidine - Fluorobenzene - Alkyl aryl ether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Piperidine - Pyrimidine - Tertiary carboxylic acid amide - Vinylogous halide - Heteroaromatic compound - Tertiary amine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Lactam - Amino acid or derivatives - Carboxamide group - Ether - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Alkyl fluoride - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Alkyl halide - Organic oxide - Organohalogen compound - Hydrochloride - Carbonyl group - Organofluoride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidodiazepines. These are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers. |
| External Descriptors | Not available |
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 59.81, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 598.100 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 6 |
| Exact Mass | 597.244 Da |
| Monoisotopic Mass | 597.244 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Complexity | 903.000 |
| 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 | 2 |
