6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

C32H41ClN6O2 — CID 160695392

About 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 160695392) has the molecular formula C32H41ClN6O2 and a molecular weight of 577.17 g/mol. Its IUPAC name is 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 160695392
• Molecular Formula: C32H41ClN6O2
• Molecular Weight: 577.17 g/mol
• Exact Mass: 576.30
• IUPAC Name: 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(N4CCCC(CC)C4)c(Cl)cc23)C(C)C1
• InChI: InChI=1S/C32H41ClN6O2/c1-6-22-12-11-15-37(20-22)31-26(33)18-25-29(38-17-16-36(19-21(38)5)27(40)9-4)35-32(41)39(30(25)34-31)28-23(7-2)13-10-14-24(28)8-3/h9-10,13-14,18,21-22H,4,6-8,11-12,15-17,19-20H2,1-3,5H3
• InChIKey: APBGFVYICMOKEC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 74.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.17
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 160695392) is 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(N4CCCC(CC)C4)c(Cl)cc23)C(C)C1.

What is the InChIKey of 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is APBGFVYICMOKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O2/c1-6-22-12-11-15-37(20-22)31-26(33)18-25-29(38-17-16-36(19-21(38)5)27(40)9-4)35-32(41)39(30(25)34-31)28-23(7-2)13-10-14-24(28)8-3/h9-10,13-14,18,21-22H,4,6-8,11-12,15-17,19-20H2,1-3,5H3.

What are the key properties of 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 577.17 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,6-diethylphenyl)-7-(3-ethylpiperidin-1-yl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 160695392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).