4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide

C47H61N9O6S — CID 166118472

About 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide

4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide (PubChem CID 166118472) has the molecular formula C47H61N9O6S and a molecular weight of 880.13 g/mol. Its IUPAC name is 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide
• PubChem CID: 166118472
• Molecular Formula: C47H61N9O6S
• Molecular Weight: 880.13 g/mol
• Exact Mass: 879.45
• IUPAC Name: 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)NCCOC2CCC(CN3CCC(c4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)C21CC1
• InChI: InChI=1S/C47H61N9O6S/c1-30-25-37(13-14-39(30)51-45-49-28-38-43(52-45)56(34-5-3-4-6-34)44(58)47(38)19-20-47)63(60,61)50-21-24-62-36-11-7-31(8-12-36)29-54-22-17-32(18-23-54)33-9-15-40-41(26-33)53(2)46(59)55(40)35-10-16-42(57)48-27-35/h9,13-15,25-26,28,31-32,34-36,50H,3-8,10-12,16-24,27,29H2,1-2H3,(H,48,57)(H,49,51,52)
• InChIKey: VVSKOLRJCVPEHG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 172.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.13
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide?

The IUPAC name of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide (CID 166118472) is 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide.

What is the SMILES notation for 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide?

The canonical SMILES for 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCCOC2CCC(CN3CCC(c4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)C21CC1.

What is the InChIKey of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide?

The InChIKey is VVSKOLRJCVPEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N9O6S/c1-30-25-37(13-14-39(30)51-45-49-28-38-43(52-45)56(34-5-3-4-6-34)44(58)47(38)19-20-47)63(60,61)50-21-24-62-36-11-7-31(8-12-36)29-54-22-17-32(18-23-54)33-9-15-40-41(26-33)53(2)46(59)55(40)35-10-16-42(57)48-27-35/h9,13-15,25-26,28,31-32,34-36,50H,3-8,10-12,16-24,27,29H2,1-2H3,(H,48,57)(H,49,51,52).

What are the key properties of 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide?

4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide has a molecular weight of 880.13 g/mol, XLogP of 5.69, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7'-cyclopentyl-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl)amino]-3-methyl-N-[2-[4-[[4-[3-methyl-2-oxo-1-(6-oxopiperidin-3-yl)benzimidazol-5-yl]piperidin-1-yl]methyl]cyclohexyl]oxyethyl]benzenesulfonamide is sourced from PubChem (CID 166118472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).