3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H53ClN10O6S — CID 170952898

About 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170952898) has the molecular formula C45H53ClN10O6S and a molecular weight of 897.50 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170952898
• Molecular Formula: C45H53ClN10O6S
• Molecular Weight: 897.50 g/mol
• Exact Mass: 896.36
• IUPAC Name: 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)C2CCN(CCN3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1
• InChI: InChI=1S/C45H53ClN10O6S/c1-28-25-31(8-9-33(28)48-43-47-27-29-26-32(46)42(59)56(40(29)50-43)37-7-4-14-45(37)15-16-45)63(61,62)30-12-17-52(18-13-30)19-20-53-21-23-54(24-22-53)34-5-3-6-35-39(34)51(2)44(60)55(35)36-10-11-38(57)49-41(36)58/h3,5-6,8-9,25-27,30,36-37H,4,7,10-24H2,1-2H3,(H,47,48,50)(H,49,57,58)
• InChIKey: HBXWFABTRYFSJB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 176.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.50
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
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 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170952898) is 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)C2CCN(CCN3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1.

What is the InChIKey of 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is HBXWFABTRYFSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53ClN10O6S/c1-28-25-31(8-9-33(28)48-43-47-27-29-26-32(46)42(59)56(40(29)50-43)37-7-4-14-45(37)15-16-45)63(61,62)30-12-17-52(18-13-30)19-20-53-21-23-54(24-22-53)34-5-3-6-35-39(34)51(2)44(60)55(35)36-10-11-38(57)49-41(36)58/h3,5-6,8-9,25-27,30,36-37H,4,7,10-24H2,1-2H3,(H,47,48,50)(H,49,57,58).

What are the key properties of 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 897.50 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170952898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).