4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide

C45H55F2N9O7S — CID 166118609

About 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide

4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide (PubChem CID 166118609) has the molecular formula C45H55F2N9O7S and a molecular weight of 904.05 g/mol. Its IUPAC name is 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide
• PubChem CID: 166118609
• Molecular Formula: C45H55F2N9O7S
• Molecular Weight: 904.05 g/mol
• Exact Mass: 903.39
• IUPAC Name: 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)NCCOC2CCC(CN3CCC(c4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)ccc1Nc1ncc2cc(C(F)F)c(=O)n(C(C)C)c2n1
• InChI: InChI=1S/C45H55F2N9O7S/c1-26(2)55-41-31(22-34(40(46)47)43(55)59)24-48-44(52-41)50-35-11-10-33(21-27(35)3)64(61,62)49-17-20-63-32-8-5-28(6-9-32)25-54-18-15-29(16-19-54)30-7-12-36-38(23-30)53(4)45(60)56(36)37-13-14-39(57)51-42(37)58/h7,10-12,21-24,26,28-29,32,37,40,49H,5-6,8-9,13-20,25H2,1-4H3,(H,48,50,52)(H,51,57,58)
• InChIKey: WPCISIUPVSVNFY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 191.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide?

The IUPAC name of 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide (CID 166118609) is 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide.

What is the SMILES notation for 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide?

The canonical SMILES for 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCOC2CCC(CN3CCC(c4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)ccc1Nc1ncc2cc(C(F)F)c(=O)n(C(C)C)c2n1.

What is the InChIKey of 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide?

The InChIKey is WPCISIUPVSVNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F2N9O7S/c1-26(2)55-41-31(22-34(40(46)47)43(55)59)24-48-44(52-41)50-35-11-10-33(21-27(35)3)64(61,62)49-17-20-63-32-8-5-28(6-9-32)25-54-18-15-29(16-19-54)30-7-12-36-38(23-30)53(4)45(60)56(36)37-13-14-39(57)51-42(37)58/h7,10-12,21-24,26,28-29,32,37,40,49H,5-6,8-9,13-20,25H2,1-4H3,(H,48,50,52)(H,51,57,58).

What are the key properties of 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide?

4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide has a molecular weight of 904.05 g/mol, XLogP of 5.73, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 166118609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).