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

C46H54ClFN10O5S — CID 170952213

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

3-[5-[4-[2-[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfinyl-7-azaspiro[3.5]nonan-7-yl]ethyl]piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170952213) has the molecular formula C46H54ClFN10O5S and a molecular weight of 913.52 g/mol. Its IUPAC name is 3-[5-[4-[2-[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfinyl-7-azaspiro[3.5]nonan-7-yl]ethyl]piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[2-[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfinyl-7-azaspiro[3.5]nonan-7-yl]ethyl]piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170952213
• Molecular Formula: C46H54ClFN10O5S
• Molecular Weight: 913.52 g/mol
• Exact Mass: 912.37
• IUPAC Name: 3-[5-[4-[2-[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfinyl-7-azaspiro[3.5]nonan-7-yl]ethyl]piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)C2CC3(CCN(CCN4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C46H54ClFN10O5S/c1-28-23-31(7-8-34(28)50-44-49-27-29-24-33(47)43(61)57(41(29)52-44)30-5-3-4-6-30)64(63)32-25-46(26-32)13-15-54(16-14-46)17-18-55-19-21-56(22-20-55)35-9-10-36-40(39(35)48)53(2)45(62)58(36)37-11-12-38(59)51-42(37)60/h7-10,23-24,27,30,32,37H,3-6,11-22,25-26H2,1-2H3,(H,49,50,52)(H,51,59,60)
• InChIKey: LRJVGPAGGXSPHR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 159.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.52
LogP ≤ 5	5.56
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-[5-[4-[2-[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfinyl-7-azaspiro[3.5]nonan-7-yl]ethyl]piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[2-[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfinyl-7-azaspiro[3.5]nonan-7-yl]ethyl]piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170952213) is 3-[5-[4-[2-[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfinyl-7-azaspiro[3.5]nonan-7-yl]ethyl]piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[4-[2-[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfinyl-7-azaspiro[3.5]nonan-7-yl]ethyl]piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)C2CC3(CCN(CCN4CCN(c5ccc6c(c5F)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.

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

The InChIKey is LRJVGPAGGXSPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54ClFN10O5S/c1-28-23-31(7-8-34(28)50-44-49-27-29-24-33(47)43(61)57(41(29)52-44)30-5-3-4-6-30)64(63)32-25-46(26-32)13-15-54(16-14-46)17-18-55-19-21-56(22-20-55)35-9-10-36-40(39(35)48)53(2)45(62)58(36)37-11-12-38(59)51-42(37)60/h7-10,23-24,27,30,32,37H,3-6,11-22,25-26H2,1-2H3,(H,49,50,52)(H,51,59,60).

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

3-[5-[4-[2-[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfinyl-7-azaspiro[3.5]nonan-7-yl]ethyl]piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 913.52 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-[2-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfinyl-7-azaspiro[3.5]nonan-7-yl]ethyl]piperazin-1-yl]-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170952213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).