Basic information
- Standard SMILES
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(F)C(=O)N2C- InChIKey
NMRBMIFSCDGALF-UHFFFAOYSA-N- Molecular formula
- C28H38FN7O3
- Average molar mass
- 539.6 g/mol
- Monoisotopic mass
- 539.30201626
Names & identifiers
- Preferred name
- 4-(9-cyclopentyl-7-fluoro-5,7-dimethyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
- IUPAC
- 4-[(9-cyclopentyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Names & synonyms
SCHEMBL1675656NMRBMIFSCDGALF-UHFFFAOYSA-N4-(9-cyclopentyl-7-fluoro-5,7-dimethyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Database identifiers
- PubChem CID
- 25252765
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 868
Related reactions
6 records
Compound notes
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