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

C43H53N9O4 — CID 178060751

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

(3S)-3-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-3-methylpiperidine-2,6-dione (PubChem CID 178060751) has the molecular formula C43H53N9O4 and a molecular weight of 759.96 g/mol. Its IUPAC name is (3S)-3-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-3-methylpiperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-3-methylpiperidine-2,6-dione
• PubChem CID: 178060751
• Molecular Formula: C43H53N9O4
• Molecular Weight: 759.96 g/mol
• Exact Mass: 759.42
• IUPAC Name: (3S)-3-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-3-methylpiperidine-2,6-dione
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC5CCN(c6ccc([C@]7(C)CCC(=O)NC7=O)cc6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C43H53N9O4/c1-28-35-27-45-42(48-39(35)52(33-6-4-5-7-33)40(55)38(28)29(2)53)46-36-13-12-34(26-44-36)51-24-22-49(23-25-51)19-15-30-16-20-50(21-17-30)32-10-8-31(9-11-32)43(3)18-14-37(54)47-41(43)56/h8-13,26-27,30,33H,4-7,14-25H2,1-3H3,(H,47,54,56)(H,44,45,46,48)/t43-/m0/s1
• InChIKey: FRRGYEUAXFKEKL-QLKFWGTOSA-N
• XLogP: 5.68
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.96
LogP ≤ 5	5.68
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 (3S)-3-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-3-methylpiperidine-2,6-dione?

The IUPAC name of (3S)-3-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-3-methylpiperidine-2,6-dione (CID 178060751) is (3S)-3-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-3-methylpiperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-3-methylpiperidine-2,6-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC5CCN(c6ccc([C@]7(C)CCC(=O)NC7=O)cc6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

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

The InChIKey is FRRGYEUAXFKEKL-QLKFWGTOSA-N. The full InChI is InChI=1S/C43H53N9O4/c1-28-35-27-45-42(48-39(35)52(33-6-4-5-7-33)40(55)38(28)29(2)53)46-36-13-12-34(26-44-36)51-24-22-49(23-25-51)19-15-30-16-20-50(21-17-30)32-10-8-31(9-11-32)43(3)18-14-37(54)47-41(43)56/h8-13,26-27,30,33H,4-7,14-25H2,1-3H3,(H,47,54,56)(H,44,45,46,48)/t43-/m0/s1.

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

(3S)-3-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-3-methylpiperidine-2,6-dione has a molecular weight of 759.96 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 178060751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).