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-(trifluoromethyl)benzamide;molecular hydrogen

C26H36F5N7O2 — CID 143913165

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-(trifluoromethyl)benzamide;molecular hydrogen

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-(trifluoromethyl)benzamide;molecular hydrogen (PubChem CID 143913165) has the molecular formula C26H36F5N7O2 and a molecular weight of 573.61 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-(trifluoromethyl)benzamide;molecular hydrogen.

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-(trifluoromethyl)benzamide;molecular hydrogen
• PubChem CID: 143913165
• Molecular Formula: C26H36F5N7O2
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.29
• 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-(trifluoromethyl)benzamide;molecular hydrogen
• SMILES: CN(C)CCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)c(C(F)(F)F)c1.[H][H].[H][H]
• InChI: InChI=1S/C26H32F5N7O2.2H2/c1-36(2)12-6-11-32-22(39)16-9-10-19(18(13-16)26(29,30)31)34-24-33-14-20-21(35-24)38(17-7-4-5-8-17)15-25(27,28)23(40)37(20)3;;/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3,(H,32,39)(H,33,34,35);2*1H
• InChIKey: YZPKHHQUMVUPSQ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-(trifluoromethyl)benzamide;molecular hydrogen?

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-(trifluoromethyl)benzamide;molecular hydrogen (CID 143913165) 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-(trifluoromethyl)benzamide;molecular hydrogen.

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-(trifluoromethyl)benzamide;molecular hydrogen?

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-(trifluoromethyl)benzamide;molecular hydrogen is CN(C)CCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)c(C(F)(F)F)c1.[H][H].[H][H].

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-(trifluoromethyl)benzamide;molecular hydrogen?

The InChIKey is YZPKHHQUMVUPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F5N7O2.2H2/c1-36(2)12-6-11-32-22(39)16-9-10-19(18(13-16)26(29,30)31)34-24-33-14-20-21(35-24)38(17-7-4-5-8-17)15-25(27,28)23(40)37(20)3;;/h9-10,13-14,17H,4-8,11-12,15H2,1-3H3,(H,32,39)(H,33,34,35);2*1H.

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-(trifluoromethyl)benzamide;molecular hydrogen?

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-(trifluoromethyl)benzamide;molecular hydrogen has a molecular weight of 573.61 g/mol, XLogP of 4.77, 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-(trifluoromethyl)benzamide;molecular hydrogen is sourced from PubChem (CID 143913165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).