3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C42H50N8O6S — CID 177307458

About 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177307458) has the molecular formula C42H50N8O6S and a molecular weight of 794.98 g/mol. Its IUPAC name is 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177307458
• Molecular Formula: C42H50N8O6S
• Molecular Weight: 794.98 g/mol
• Exact Mass: 794.36
• IUPAC Name: 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CC(=O)c1c(C)c2cnc(NC3CCN(S(=O)(=O)c4ccc(CN5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)cc4)CC3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C42H50N8O6S/c1-27-36-25-43-42(46-39(36)50(32-7-3-4-8-32)41(54)38(27)28(2)51)44-31-16-18-49(19-17-31)57(55,56)34-12-10-29(11-13-34)26-47-20-22-48(23-21-47)33-9-5-6-30(24-33)35-14-15-37(52)45-40(35)53/h5-6,9-13,24-25,31-32,35H,3-4,7-8,14-23,26H2,1-2H3,(H,43,44,46)(H,45,52,53)
• InChIKey: VVYFMUKYKWEEDF-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 166.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.98
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 177307458) is 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is CC(=O)c1c(C)c2cnc(NC3CCN(S(=O)(=O)c4ccc(CN5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)cc4)CC3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is VVYFMUKYKWEEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N8O6S/c1-27-36-25-43-42(46-39(36)50(32-7-3-4-8-32)41(54)38(27)28(2)51)44-31-16-18-49(19-17-31)57(55,56)34-12-10-29(11-13-34)26-47-20-22-48(23-21-47)33-9-5-6-30(24-33)35-14-15-37(52)45-40(35)53/h5-6,9-13,24-25,31-32,35H,3-4,7-8,14-23,26H2,1-2H3,(H,43,44,46)(H,45,52,53).

What are the key properties of 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 794.98 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177307458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).