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

C31H30ClFN4O2 — CID 146235154

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

6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235154) has the molecular formula C31H30ClFN4O2 and a molecular weight of 545.06 g/mol. Its IUPAC name is 6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235154
• Molecular Formula: C31H30ClFN4O2
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.20
• IUPAC Name: 6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCC(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H30ClFN4O2/c1-4-19-10-9-11-20(5-2)29(19)37-30-23(18-24(32)28(34-30)22-12-7-8-13-25(22)33)27(35-31(37)39)21-14-16-36(17-15-21)26(38)6-3/h6-13,18,21H,3-5,14-17H2,1-2H3
• InChIKey: VCLQHGGFSIZVND-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146235154) is 6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCC(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.

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

The InChIKey is VCLQHGGFSIZVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O2/c1-4-19-10-9-11-20(5-2)29(19)37-30-23(18-24(32)28(34-30)22-12-7-8-13-25(22)33)27(35-31(37)39)21-14-16-36(17-15-21)26(38)6-3/h6-13,18,21H,3-5,14-17H2,1-2H3.

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

6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 545.06 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).