N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide

C48H60FN11O7S — CID 170953328

About N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide

N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide (PubChem CID 170953328) has the molecular formula C48H60FN11O7S and a molecular weight of 954.14 g/mol. Its IUPAC name is N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide
• PubChem CID: 170953328
• Molecular Formula: C48H60FN11O7S
• Molecular Weight: 954.14 g/mol
• Exact Mass: 953.44
• IUPAC Name: N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)NC2CC(N3CCN(CC4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCC[C@@H](O)C1)C(=O)C21CC1
• InChI: InChI=1S/C48H60FN11O7S/c1-28-22-34(6-7-36(28)51-46-50-26-35-43(53-46)59(45(64)48(35)14-15-48)31-4-3-5-33(61)25-31)68(66,67)54-30-23-32(24-30)57-20-18-56(19-21-57)27-29-12-16-58(17-13-29)37-8-9-38-42(41(37)49)55(2)47(65)60(38)39-10-11-40(62)52-44(39)63/h6-9,22,26,29-33,39,54,61H,3-5,10-21,23-25,27H2,1-2H3,(H,50,51,53)(H,52,62,63)/t30?,31?,32?,33-,39?/m1/s1
• InChIKey: ZXIPEQBLMIIGHY-KHJXRPBFSA-N
• XLogP: 3.32
• TPSA: 207.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.14
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide?

The IUPAC name of N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide (CID 170953328) is N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide?

The canonical SMILES for N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2CC(N3CCN(CC4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCC[C@@H](O)C1)C(=O)C21CC1.

What is the InChIKey of N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide?

The InChIKey is ZXIPEQBLMIIGHY-KHJXRPBFSA-N. The full InChI is InChI=1S/C48H60FN11O7S/c1-28-22-34(6-7-36(28)51-46-50-26-35-43(53-46)59(45(64)48(35)14-15-48)31-4-3-5-33(61)25-31)68(66,67)54-30-23-32(24-30)57-20-18-56(19-21-57)27-29-12-16-58(17-13-29)37-8-9-38-42(41(37)49)55(2)47(65)60(38)39-10-11-40(62)52-44(39)63/h6-9,22,26,29-33,39,54,61H,3-5,10-21,23-25,27H2,1-2H3,(H,50,51,53)(H,52,62,63)/t30?,31?,32?,33-,39?/m1/s1.

What are the key properties of N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide?

N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide has a molecular weight of 954.14 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]cyclobutyl]-4-[[7'-[(3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 170953328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).