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

C41H49N9O4 — CID 170586450

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

3-[3-[4-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170586450) has the molecular formula C41H49N9O4 and a molecular weight of 731.90 g/mol. Its IUPAC name is 3-[3-[4-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170586450
• Molecular Formula: C41H49N9O4
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.39
• IUPAC Name: 3-[3-[4-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(CN4CCCC(N5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)C4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C41H49N9O4/c1-26-34-23-43-41(46-38(34)50(30-8-3-4-9-30)40(54)37(26)27(2)51)44-35-14-12-28(22-42-35)24-47-16-6-11-32(25-47)49-19-17-48(18-20-49)31-10-5-7-29(21-31)33-13-15-36(52)45-39(33)53/h5,7,10,12,14,21-23,30,32-33H,3-4,6,8-9,11,13,15-20,24-25H2,1-2H3,(H,45,52,53)(H,42,43,44,46)
• InChIKey: YPMUNOFSBVPEOS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.90
LogP ≤ 5	4.86
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-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[4-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 170586450) is 3-[3-[4-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-[4-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(CN4CCCC(N5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)C4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is YPMUNOFSBVPEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N9O4/c1-26-34-23-43-41(46-38(34)50(30-8-3-4-9-30)40(54)37(26)27(2)51)44-35-14-12-28(22-42-35)24-47-16-6-11-32(25-47)49-19-17-48(18-20-49)31-10-5-7-29(21-31)33-13-15-36(52)45-39(33)53/h5,7,10,12,14,21-23,30,32-33H,3-4,6,8-9,11,13,15-20,24-25H2,1-2H3,(H,45,52,53)(H,42,43,44,46).

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

3-[3-[4-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 731.90 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[1-[[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170586450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).