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

C46H54ClN9O6S — CID 170951941

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

3-[4-[4-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170951941) has the molecular formula C46H54ClN9O6S and a molecular weight of 896.51 g/mol. Its IUPAC name is 3-[4-[4-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170951941
• Molecular Formula: C46H54ClN9O6S
• Molecular Weight: 896.51 g/mol
• Exact Mass: 895.36
• IUPAC Name: 3-[4-[4-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)C2CCC3(CC2)CN(CC2CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC2)C3)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C46H54ClN9O6S/c1-28-22-33(10-11-35(28)49-44-48-24-30-23-34(47)43(59)55(41(30)51-44)31-6-3-4-7-31)63(61,62)32-14-18-46(19-15-32)26-53(27-46)25-29-16-20-54(21-17-29)36-8-5-9-37-40(36)52(2)45(60)56(37)38-12-13-39(57)50-42(38)58/h5,8-11,22-24,29,31-32,38H,3-4,6-7,12-21,25-27H2,1-2H3,(H,48,49,51)(H,50,57,58)
• InChIKey: XWLAYLPFUUMURU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 173.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.51
LogP ≤ 5	6.18
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-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170951941) is 3-[4-[4-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)C2CCC3(CC2)CN(CC2CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC2)C3)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.

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

The InChIKey is XWLAYLPFUUMURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54ClN9O6S/c1-28-22-33(10-11-35(28)49-44-48-24-30-23-34(47)43(59)55(41(30)51-44)31-6-3-4-7-31)63(61,62)32-14-18-46(19-15-32)26-53(27-46)25-29-16-20-54(21-17-29)36-8-5-9-37-40(36)52(2)45(60)56(37)38-12-13-39(57)50-42(38)58/h5,8-11,22-24,29,31-32,38H,3-4,6-7,12-21,25-27H2,1-2H3,(H,48,49,51)(H,50,57,58).

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

3-[4-[4-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 896.51 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[7-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonyl-2-azaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170951941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).