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

C43H54FN9O6S — CID 170952168

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

N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide (PubChem CID 170952168) has the molecular formula C43H54FN9O6S and a molecular weight of 844.03 g/mol. Its IUPAC name is N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide
• PubChem CID: 170952168
• Molecular Formula: C43H54FN9O6S
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.39
• IUPAC Name: N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)NC2CCC(CN3CCN(c4cccc(NC5CCC(=O)NC5=O)c4F)CC3)CC2)ccc1Nc1ncc2c(n1)N([C@@H]1CCC[C@@H](O)C1)C(=O)C21CC1
• InChI: InChI=1S/C43H54FN9O6S/c1-26-22-31(12-13-33(26)47-42-45-24-32-39(49-42)53(41(57)43(32)16-17-43)29-4-2-5-30(54)23-29)60(58,59)50-28-10-8-27(9-11-28)25-51-18-20-52(21-19-51)36-7-3-6-34(38(36)44)46-35-14-15-37(55)48-40(35)56/h3,6-7,12-13,22,24,27-30,35,46,50,54H,2,4-5,8-11,14-21,23,25H2,1H3,(H,45,47,49)(H,48,55,56)/t27?,28?,29-,30-,35?/m1/s1
• InChIKey: UCAIBONZWQFGJC-KWNYBQGTSA-N
• XLogP: 4.23
• TPSA: 189.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
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 N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide?

The IUPAC name of N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide (CID 170952168) is N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,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-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide?

The canonical SMILES for N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCC(CN3CCN(c4cccc(NC5CCC(=O)NC5=O)c4F)CC3)CC2)ccc1Nc1ncc2c(n1)N([C@@H]1CCC[C@@H](O)C1)C(=O)C21CC1.

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

The InChIKey is UCAIBONZWQFGJC-KWNYBQGTSA-N. The full InChI is InChI=1S/C43H54FN9O6S/c1-26-22-31(12-13-33(26)47-42-45-24-32-39(49-42)53(41(57)43(32)16-17-43)29-4-2-5-30(54)23-29)60(58,59)50-28-10-8-27(9-11-28)25-51-18-20-52(21-19-51)36-7-3-6-34(38(36)44)46-35-14-15-37(55)48-40(35)56/h3,6-7,12-13,22,24,27-30,35,46,50,54H,2,4-5,8-11,14-21,23,25H2,1H3,(H,45,47,49)(H,48,55,56)/t27?,28?,29-,30-,35?/m1/s1.

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

N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide has a molecular weight of 844.03 g/mol, XLogP of 4.23, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[3-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[[7'-[(1R,3R)-3-hydroxycyclohexyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 170952168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).