3-[5-[4-[[2-[4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-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

C46H55ClFN9O7S — CID 170953717

About 3-[5-[4-[[2-[4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-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-(3-hydroxy-3-methylbutan-2-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 170953717) has the molecular formula C46H55ClFN9O7S and a molecular weight of 932.52 g/mol. Its IUPAC name is 3-[5-[4-[[2-[4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-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-(3-hydroxy-3-methylbutan-2-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: 170953717
• Molecular Formula: C46H55ClFN9O7S
• Molecular Weight: 932.52 g/mol
• Exact Mass: 931.36
• IUPAC Name: 3-[5-[4-[[2-[4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-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(C(C)C(C)(C)O)c2n1
• InChI: InChI=1S/C46H55ClFN9O7S/c1-26-20-30(6-7-33(26)50-43-49-24-29-21-32(47)42(60)56(40(29)52-43)27(2)45(3,4)62)65(63,64)31-22-46(23-31)14-18-54(19-15-46)25-28-12-16-55(17-13-28)34-8-9-35-39(38(34)48)53(5)44(61)57(35)36-10-11-37(58)51-41(36)59/h6-9,20-21,24,27-28,31,36,62H,10-19,22-23,25H2,1-5H3,(H,49,50,52)(H,51,58,59)
• InChIKey: DTQOBUQXZRVTLA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 193.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.52
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
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-(3-hydroxy-3-methylbutan-2-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-(3-hydroxy-3-methylbutan-2-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 170953717) is 3-[5-[4-[[2-[4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-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-(3-hydroxy-3-methylbutan-2-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-(3-hydroxy-3-methylbutan-2-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(C(C)C(C)(C)O)c2n1.

What is the InChIKey of 3-[5-[4-[[2-[4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-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 DTQOBUQXZRVTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClFN9O7S/c1-26-20-30(6-7-33(26)50-43-49-24-29-21-32(47)42(60)56(40(29)52-43)27(2)45(3,4)62)65(63,64)31-22-46(23-31)14-18-54(19-15-46)25-28-12-16-55(17-13-28)34-8-9-35-39(38(34)48)53(5)44(61)57(35)36-10-11-37(58)51-41(36)59/h6-9,20-21,24,27-28,31,36,62H,10-19,22-23,25H2,1-5H3,(H,49,50,52)(H,51,58,59).

What are the key properties of 3-[5-[4-[[2-[4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-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-(3-hydroxy-3-methylbutan-2-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 932.52 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 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-(3-hydroxy-3-methylbutan-2-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 170953717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).