3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C48H56ClN9O6S — CID 170953944

About 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170953944) has the molecular formula C48H56ClN9O6S and a molecular weight of 922.55 g/mol. Its IUPAC name is 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170953944
• Molecular Formula: C48H56ClN9O6S
• Molecular Weight: 922.55 g/mol
• Exact Mass: 921.38
• IUPAC Name: 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1
• InChI: InChI=1S/C48H56ClN9O6S/c1-29-23-32(8-9-35(29)51-45-50-27-31-24-34(49)44(61)58(42(31)53-45)39-7-4-14-48(39)15-16-48)65(63,64)33-25-47(26-33)17-21-55(22-18-47)28-30-12-19-56(20-13-30)36-5-3-6-37-41(36)54(2)46(62)57(37)38-10-11-40(59)52-43(38)60/h3,5-6,8-9,23-24,27,30,33,38-39H,4,7,10-22,25-26,28H2,1-2H3,(H,50,51,53)(H,52,59,60)
• InChIKey: WJHDBTUWKRBLPS-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 173.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.55
LogP ≤ 5	6.57
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-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170953944) is 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC34CC4)c2n1.

What is the InChIKey of 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is WJHDBTUWKRBLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClN9O6S/c1-29-23-32(8-9-35(29)51-45-50-27-31-24-34(49)44(61)58(42(31)53-45)39-7-4-14-48(39)15-16-48)65(63,64)33-25-47(26-33)17-21-55(22-18-47)28-30-12-19-56(20-13-30)36-5-3-6-37-41(36)54(2)46(62)57(37)38-10-11-40(59)52-43(38)60/h3,5-6,8-9,23-24,27,30,33,38-39H,4,7,10-22,25-26,28H2,1-2H3,(H,50,51,53)(H,52,59,60).

What are the key properties of 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 922.55 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[2-[4-[(6-chloro-7-oxo-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170953944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).