4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide (PubChem CID 58015056) has the molecular formula C25H32F3N7O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide.

Molecular Properties

Compound Name	4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide
PubChem CID	58015056
Molecular Formula	C25H32F3N7O2
Molecular Weight	519.57 g/mol
Exact Mass	519.26
IUPAC Name	4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide
SMILES	CN(C)CCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)c(F)c1
InChI	InChI=1S/C25H32F3N7O2/c1-33(2)12-6-11-29-22(36)16-9-10-19(18(26)13-16)31-24-30-14-20-21(32-24)35(17-7-4-5-8-17)15-25(27,28)23(37)34(20)3/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3,(H,29,36)(H,30,31,32)
InChIKey	NSPNACLUIZEWKW-UHFFFAOYSA-N
XLogP	3.40
TPSA	93.70 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide?

The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide (CID 58015056) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide?

The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide is CN(C)CCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)c(F)c1.

What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide?

The InChIKey is NSPNACLUIZEWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O2/c1-33(2)12-6-11-29-22(36)16-9-10-19(18(26)13-16)31-24-30-14-20-21(32-24)35(17-7-4-5-8-17)15-25(27,28)23(37)34(20)3/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3,(H,29,36)(H,30,31,32).

What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide has a molecular weight of 519.57 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-fluorobenzamide is sourced from PubChem (CID 58015056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).