3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione

C42H50FN9O4 — CID 170379748

About 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione

3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione (PubChem CID 170379748) has the molecular formula C42H50FN9O4 and a molecular weight of 763.92 g/mol. Its IUPAC name is 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione
• PubChem CID: 170379748
• Molecular Formula: C42H50FN9O4
• Molecular Weight: 763.92 g/mol
• Exact Mass: 763.40
• IUPAC Name: 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC5CCN(c6cc(F)cc(C7CCC(=O)NC7=O)c6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C42H50FN9O4/c1-26-35-25-45-42(48-39(35)52(31-5-3-4-6-31)41(56)38(26)27(2)53)46-36-9-7-32(24-44-36)51-19-17-49(18-20-51)14-11-28-12-15-50(16-13-28)33-22-29(21-30(43)23-33)34-8-10-37(54)47-40(34)55/h7,9,21-25,28,31,34H,3-6,8,10-20H2,1-2H3,(H,47,54,55)(H,44,45,46,48)
• InChIKey: BPACNTXPGPSEDH-UHFFFAOYSA-N
• XLogP: 5.64
• 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	763.92
LogP ≤ 5	5.64
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-[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]-5-fluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione (CID 170379748) is 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC5CCN(c6cc(F)cc(C7CCC(=O)NC7=O)c6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione?

The InChIKey is BPACNTXPGPSEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN9O4/c1-26-35-25-45-42(48-39(35)52(31-5-3-4-6-31)41(56)38(26)27(2)53)46-36-9-7-32(24-44-36)51-19-17-49(18-20-51)14-11-28-12-15-50(16-13-28)33-22-29(21-30(43)23-33)34-8-10-37(54)47-40(34)55/h7,9,21-25,28,31,34H,3-6,8,10-20H2,1-2H3,(H,47,54,55)(H,44,45,46,48).

What are the key properties of 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione?

3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione has a molecular weight of 763.92 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[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]-5-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 170379748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).