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

C28H36F2N6O4 — CID 67117779

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

4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide (PubChem CID 67117779) has the molecular formula C28H36F2N6O4 and a molecular weight of 558.63 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]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide.

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]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide
• PubChem CID: 67117779
• Molecular Formula: C28H36F2N6O4
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.28
• IUPAC Name: 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)N[C@H]2CCCC[C@@H]2O)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C28H36F2N6O4/c1-35-21-15-31-27(34-24(21)36(16-28(29,30)26(35)39)18-8-4-3-5-9-18)33-20-13-12-17(14-23(20)40-2)25(38)32-19-10-6-7-11-22(19)37/h12-15,18-19,22,37H,3-11,16H2,1-2H3,(H,32,38)(H,31,33,34)/t19-,22-/m0/s1
• InChIKey: BQPHHOYAKRDPEI-UGKGYDQZSA-N
• XLogP: 4.01
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
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]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide?

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]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide (CID 67117779) is 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide.

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]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide?

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]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide is COc1cc(C(=O)N[C@H]2CCCC[C@@H]2O)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]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide?

The InChIKey is BQPHHOYAKRDPEI-UGKGYDQZSA-N. The full InChI is InChI=1S/C28H36F2N6O4/c1-35-21-15-31-27(34-24(21)36(16-28(29,30)26(35)39)18-8-4-3-5-9-18)33-20-13-12-17(14-23(20)40-2)25(38)32-19-10-6-7-11-22(19)37/h12-15,18-19,22,37H,3-11,16H2,1-2H3,(H,32,38)(H,31,33,34)/t19-,22-/m0/s1.

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]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide?

4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide has a molecular weight of 558.63 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 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]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide is sourced from PubChem (CID 67117779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).