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

C41H54N10O6S — CID 164557280

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

3-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 164557280) has the molecular formula C41H54N10O6S and a molecular weight of 815.01 g/mol. Its IUPAC name is 3-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 164557280
• Molecular Formula: C41H54N10O6S
• Molecular Weight: 815.01 g/mol
• Exact Mass: 814.39
• IUPAC Name: 3-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCN(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C8CCCC8)c7n6)CC5)CC4)CC3)c21
• InChI: InChI=1S/C41H54N10O6S/c1-46-37-32(7-4-8-33(37)51(41(46)55)34-10-11-35(52)44-39(34)54)28-15-19-47(20-16-28)26-27-13-21-48(22-14-27)58(56,57)49-23-17-30(18-24-49)43-40-42-25-29-9-12-36(53)50(38(29)45-40)31-5-2-3-6-31/h4,7-9,12,25,27-28,30-31,34H,2-3,5-6,10-11,13-24,26H2,1H3,(H,42,43,45)(H,44,52,54)
• InChIKey: TYNZZUKILQTBEH-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 176.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.01
LogP ≤ 5	3.25
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-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 164557280) is 3-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCN(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C8CCCC8)c7n6)CC5)CC4)CC3)c21.

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

The InChIKey is TYNZZUKILQTBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N10O6S/c1-46-37-32(7-4-8-33(37)51(41(46)55)34-10-11-35(52)44-39(34)54)28-15-19-47(20-16-28)26-27-13-21-48(22-14-27)58(56,57)49-23-17-30(18-24-49)43-40-42-25-29-9-12-36(53)50(38(29)45-40)31-5-2-3-6-31/h4,7-9,12,25,27-28,30-31,34H,2-3,5-6,10-11,13-24,26H2,1H3,(H,42,43,45)(H,44,52,54).

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

3-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 815.01 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[1-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 164557280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).