3-[5-[4-[[2-[4-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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

C46H56FN9O6S — CID 170954084

About 3-[5-[4-[[2-[4-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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 170954084) has the molecular formula C46H56FN9O6S and a molecular weight of 882.08 g/mol. Its IUPAC name is 3-[5-[4-[[2-[4-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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: 170954084
• Molecular Formula: C46H56FN9O6S
• Molecular Weight: 882.08 g/mol
• Exact Mass: 881.41
• IUPAC Name: 3-[5-[4-[[2-[4-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)CC2
• InChI: InChI=1S/C46H56FN9O6S/c1-28-23-32(8-9-34(28)49-44-48-26-30-7-14-39(58)55(42(30)51-44)31-5-3-4-6-31)63(61,62)33-24-46(25-33)17-21-53(22-18-46)27-29-15-19-54(20-16-29)35-10-11-36-41(40(35)47)52(2)45(60)56(36)37-12-13-38(57)50-43(37)59/h8-11,23,26,29,31,33,37H,3-7,12-22,24-25,27H2,1-2H3,(H,48,49,51)(H,50,57,59)
• InChIKey: SXRZMFYSJKMLMC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 171.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.08
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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 170954084) is 3-[5-[4-[[2-[4-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(=O)CC2.

What is the InChIKey of 3-[5-[4-[[2-[4-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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 SXRZMFYSJKMLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56FN9O6S/c1-28-23-32(8-9-34(28)49-44-48-26-30-7-14-39(58)55(42(30)51-44)31-5-3-4-6-31)63(61,62)33-24-46(25-33)17-21-53(22-18-46)27-29-15-19-54(20-16-29)35-10-11-36-41(40(35)47)52(2)45(60)56(36)37-12-13-38(57)50-43(37)59/h8-11,23,26,29,31,33,37H,3-7,12-22,24-25,27H2,1-2H3,(H,48,49,51)(H,50,57,59).

What are the key properties of 3-[5-[4-[[2-[4-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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 882.08 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[2-[4-[(8-cyclopentyl-7-oxo-5,6-dihydropyrido[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 170954084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).