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

C44H55F2N11O6S — CID 166118680

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

4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide (PubChem CID 166118680) has the molecular formula C44H55F2N11O6S and a molecular weight of 904.06 g/mol. Its IUPAC name is 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide
• PubChem CID: 166118680
• Molecular Formula: C44H55F2N11O6S
• Molecular Weight: 904.06 g/mol
• Exact Mass: 903.40
• IUPAC Name: 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)NCCCN2CCN(CC3CCN(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/C44H55F2N11O6S/c1-27(2)56-40-30(23-33(39(45)46)42(56)60)25-47-43(51-40)49-34-8-7-32(22-28(34)3)64(62,63)48-14-5-15-53-18-20-54(21-19-53)26-29-12-16-55(17-13-29)31-6-9-35-37(24-31)52(4)44(61)57(35)36-10-11-38(58)50-41(36)59/h6-9,22-25,27,29,36,39,48H,5,10-21,26H2,1-4H3,(H,47,49,51)(H,50,58,59)
• InChIKey: VXHQLBONYODHGY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 188.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.06
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide?

The IUPAC name of 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide (CID 166118680) is 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-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-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide?

The canonical SMILES for 4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCN2CCN(CC3CCN(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-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide?

The InChIKey is VXHQLBONYODHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55F2N11O6S/c1-27(2)56-40-30(23-33(39(45)46)42(56)60)25-47-43(51-40)49-34-8-7-32(22-28(34)3)64(62,63)48-14-5-15-53-18-20-54(21-19-53)26-29-12-16-55(17-13-29)31-6-9-35-37(24-31)52(4)44(61)57(35)36-10-11-38(58)50-41(36)59/h6-9,22-25,27,29,36,39,48H,5,10-21,26H2,1-4H3,(H,47,49,51)(H,50,58,59).

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

4-[[6-(difluoromethyl)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl]amino]-N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide has a molecular weight of 904.06 g/mol, XLogP of 4.20, 14 rotatable bonds, 3 hydrogen bond donors, and 15 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-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 166118680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).