3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H53ClN10O6S — CID 170953783

About 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170953783) has the molecular formula C45H53ClN10O6S and a molecular weight of 897.50 g/mol. Its IUPAC name is 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170953783
• Molecular Formula: C45H53ClN10O6S
• Molecular Weight: 897.50 g/mol
• Exact Mass: 896.36
• IUPAC Name: 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)N2CCC(CCN3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC34CC4)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C45H53ClN10O6S/c1-28-24-32(10-11-34(28)48-43-47-26-30-25-33(46)42(59)55(40(30)50-43)31-6-3-4-7-31)63(61,62)54-20-15-29(16-21-54)14-19-53-23-22-52(27-45(53)17-18-45)35-8-5-9-36-39(35)51(2)44(60)56(36)37-12-13-38(57)49-41(37)58/h5,8-11,24-26,29,31,37H,3-4,6-7,12-23,27H2,1-2H3,(H,47,48,50)(H,49,57,58)
• InChIKey: NGESDWPUUWNXEC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 176.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170953783) is 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)N2CCC(CCN3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC34CC4)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is NGESDWPUUWNXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53ClN10O6S/c1-28-24-32(10-11-34(28)48-43-47-26-30-25-33(46)42(59)55(40(30)50-43)31-6-3-4-7-31)63(61,62)54-20-15-29(16-21-54)14-19-53-23-22-52(27-45(53)17-18-45)35-8-5-9-36-39(35)51(2)44(60)56(36)37-12-13-38(57)49-41(37)58/h5,8-11,24-26,29,31,37H,3-4,6-7,12-23,27H2,1-2H3,(H,47,48,50)(H,49,57,58).

What are the key properties of 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 897.50 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[1-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-4-yl]ethyl]-4,7-diazaspiro[2.5]octan-7-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170953783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).