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

C28H38F2N8O3 — CID 25254941

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

4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(4-ethylpiperazin-1-yl)-3-methoxybenzamide (PubChem CID 25254941) has the molecular formula C28H38F2N8O3 and a molecular weight of 572.66 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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-3-methoxybenzamide
• PubChem CID: 25254941
• Molecular Formula: C28H38F2N8O3
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.30
• IUPAC Name: 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(4-ethylpiperazin-1-yl)-3-methoxybenzamide
• SMILES: CCN1CCN(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCCC3)CC(F)(F)C(=O)N4C)c(OC)c2)CC1
• InChI: InChI=1S/C28H38F2N8O3/c1-4-36-12-14-37(15-13-36)34-25(39)19-10-11-21(23(16-19)41-3)32-27-31-17-22-24(33-27)38(20-8-6-5-7-9-20)18-28(29,30)26(40)35(22)2/h10-11,16-17,20H,4-9,12-15,18H2,1-3H3,(H,34,39)(H,31,32,33)
• InChIKey: OOIZWVJRZGVOSD-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-3-methoxybenzamide (CID 25254941) is 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-3-methoxybenzamide is CCN1CCN(NC(=O)c2ccc(Nc3ncc4c(n3)N(C3CCCCC3)CC(F)(F)C(=O)N4C)c(OC)c2)CC1.

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-(4-ethylpiperazin-1-yl)-3-methoxybenzamide?

The InChIKey is OOIZWVJRZGVOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N8O3/c1-4-36-12-14-37(15-13-36)34-25(39)19-10-11-21(23(16-19)41-3)32-27-31-17-22-24(33-27)38(20-8-6-5-7-9-20)18-28(29,30)26(40)35(22)2/h10-11,16-17,20H,4-9,12-15,18H2,1-3H3,(H,34,39)(H,31,32,33).

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-(4-ethylpiperazin-1-yl)-3-methoxybenzamide?

4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(4-ethylpiperazin-1-yl)-3-methoxybenzamide has a molecular weight of 572.66 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(4-ethylpiperazin-1-yl)-3-methoxybenzamide is sourced from PubChem (CID 25254941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).