4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-thiophen-3-ylmethyl-benzamide

HCID 44547796
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Basic information

Standard SMILES
COc1cc(C(=O)NCc2ccsc2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey
NWBQJXADKGIORI-UHFFFAOYSA-N
Molecular formula
C26H28F2N6O3S
Average molar mass
542.6 g/mol

Names & identifiers

Preferred name
4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-thiophen-3-ylmethyl-benzamide
IUPAC
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(thiophen-3-ylmethyl)benzamide

Names & synonyms

4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-thiophen-3-ylmethyl-benzamideSCHEMBL1559669

Database identifiers

PubChem CID
44547796

Properties

Computed structural properties

XLogP
4
Topological polar surface area
128 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
10
Rotatable bonds
7
Heavy atoms
38

Related reactions

2 records
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Compound notes

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