4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide

C26H33F2N7O3 — CID 25254618

About 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide

4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide (PubChem CID 25254618) has the molecular formula C26H33F2N7O3 and a molecular weight of 529.59 g/mol. Its IUPAC name is 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
• PubChem CID: 25254618
• Molecular Formula: C26H33F2N7O3
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.26
• IUPAC Name: 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
• SMILES: COc1cc(C(=O)NN2CCCC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C26H33F2N7O3/c1-33-20-15-29-25(31-22(20)35(16-26(27,28)24(33)37)18-8-4-3-5-9-18)30-19-11-10-17(14-21(19)38-2)23(36)32-34-12-6-7-13-34/h10-11,14-15,18H,3-9,12-13,16H2,1-2H3,(H,32,36)(H,29,30,31)
• InChIKey: QNFJIRYQUCZBSX-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide (CID 25254618) is 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide is COc1cc(C(=O)NN2CCCC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide?

The InChIKey is QNFJIRYQUCZBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N7O3/c1-33-20-15-29-25(31-22(20)35(16-26(27,28)24(33)37)18-8-4-3-5-9-18)30-19-11-10-17(14-21(19)38-2)23(36)32-34-12-6-7-13-34/h10-11,14-15,18H,3-9,12-13,16H2,1-2H3,(H,32,36)(H,29,30,31).

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

4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide has a molecular weight of 529.59 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 25254618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).