4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide

C43H54F4N10O5 — CID 169011682

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

4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide (PubChem CID 169011682) has the molecular formula C43H54F4N10O5 and a molecular weight of 866.96 g/mol. Its IUPAC name is 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide
• PubChem CID: 169011682
• Molecular Formula: C43H54F4N10O5
• Molecular Weight: 866.96 g/mol
• Exact Mass: 866.42
• IUPAC Name: 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC2CCC(N(C)CCN3CCN(c4c(F)cc(C5CCC(=O)NC5=O)cc4F)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C43H54F4N10O5/c1-25(2)57-24-43(46,47)41(61)54(4)34-23-48-42(52-38(34)57)50-33-12-6-26(22-35(33)62-5)39(59)49-28-7-9-29(10-8-28)53(3)14-15-55-16-18-56(19-17-55)37-31(44)20-27(21-32(37)45)30-11-13-36(58)51-40(30)60/h6,12,20-23,25,28-30H,7-11,13-19,24H2,1-5H3,(H,49,59)(H,48,50,52)(H,51,58,60)
• InChIKey: OOVIYCBGCDKVKQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.96
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide?

The IUPAC name of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide (CID 169011682) is 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide?

The canonical SMILES for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide is COc1cc(C(=O)NC2CCC(N(C)CCN3CCN(c4c(F)cc(C5CCC(=O)NC5=O)cc4F)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide?

The InChIKey is OOVIYCBGCDKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54F4N10O5/c1-25(2)57-24-43(46,47)41(61)54(4)34-23-48-42(52-38(34)57)50-33-12-6-26(22-35(33)62-5)39(59)49-28-7-9-29(10-8-28)53(3)14-15-55-16-18-56(19-17-55)37-31(44)20-27(21-32(37)45)30-11-13-36(58)51-40(30)60/h6,12,20-23,25,28-30H,7-11,13-19,24H2,1-5H3,(H,49,59)(H,48,50,52)(H,51,58,60).

What are the key properties of 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide?

4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide has a molecular weight of 866.96 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,6-difluorophenyl]piperazin-1-yl]ethyl-methylamino]cyclohexyl]-3-methoxybenzamide is sourced from PubChem (CID 169011682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).