3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H53ClFN9O7S — CID 170952916

About 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170952916) has the molecular formula C46H53ClFN9O7S and a molecular weight of 930.50 g/mol. Its IUPAC name is 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170952916
• Molecular Formula: C46H53ClFN9O7S
• Molecular Weight: 930.50 g/mol
• Exact Mass: 929.35
• IUPAC Name: 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCOCC3)c2n1
• InChI: InChI=1S/C46H53ClFN9O7S/c1-27-21-31(3-4-34(27)50-44-49-25-29-22-33(47)43(60)56(41(29)52-44)30-11-19-64-20-12-30)65(62,63)32-23-46(24-32)13-17-54(18-14-46)26-28-9-15-55(16-10-28)35-5-6-36-40(39(35)48)53(2)45(61)57(36)37-7-8-38(58)51-42(37)59/h3-6,21-22,25,28,30,32,37H,7-20,23-24,26H2,1-2H3,(H,49,50,52)(H,51,58,59)
• InChIKey: BMTFLASJLOHJRS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 182.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.50
LogP ≤ 5	5.55
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-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170952916) is 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)C2CC3(CCN(CC4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCOCC3)c2n1.

What is the InChIKey of 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is BMTFLASJLOHJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClFN9O7S/c1-27-21-31(3-4-34(27)50-44-49-25-29-22-33(47)43(60)56(41(29)52-44)30-11-19-64-20-12-30)65(62,63)32-23-46(24-32)13-17-54(18-14-46)26-28-9-15-55(16-10-28)35-5-6-36-40(39(35)48)53(2)45(61)57(36)37-7-8-38(58)51-42(37)59/h3-6,21-22,25,28,30,32,37H,7-20,23-24,26H2,1-2H3,(H,49,50,52)(H,51,58,59).

What are the key properties of 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 930.50 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[2-[4-[[6-chloro-8-(oxan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]sulfonyl-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170952916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).