3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C43H51ClN10O6S — CID 170952781

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

3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170952781) has the molecular formula C43H51ClN10O6S and a molecular weight of 871.46 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170952781
• Molecular Formula: C43H51ClN10O6S
• Molecular Weight: 871.46 g/mol
• Exact Mass: 870.34
• IUPAC Name: 3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(S(=O)(=O)C2CCN(CCN3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C43H51ClN10O6S/c1-27-24-31(10-11-33(27)46-42-45-26-28-25-32(44)41(57)53(39(28)48-42)29-6-3-4-7-29)61(59,60)30-14-16-50(17-15-30)18-19-51-20-22-52(23-21-51)34-8-5-9-35-38(34)49(2)43(58)54(35)36-12-13-37(55)47-40(36)56/h5,8-11,24-26,29-30,36H,3-4,6-7,12-23H2,1-2H3,(H,45,46,48)(H,47,55,56)
• InChIKey: YHEXVABSSDJCAD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 176.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.46
LogP ≤ 5	4.30
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-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170952781) is 3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(S(=O)(=O)C2CCN(CCN3CCN(c4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.

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

The InChIKey is YHEXVABSSDJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN10O6S/c1-27-24-31(10-11-33(27)46-42-45-26-28-25-32(44)41(57)53(39(28)48-42)29-6-3-4-7-29)61(59,60)30-14-16-50(17-15-30)18-19-51-20-22-52(23-21-51)34-8-5-9-35-38(34)49(2)43(58)54(35)36-12-13-37(55)47-40(36)56/h5,8-11,24-26,29-30,36H,3-4,6-7,12-23H2,1-2H3,(H,45,46,48)(H,47,55,56).

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

3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 871.46 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-methylphenyl]sulfonylpiperidin-1-yl]ethyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170952781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).