6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

C31H31ClFN5O2 — CID 167103373

About 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 167103373) has the molecular formula C31H31ClFN5O2 and a molecular weight of 560.07 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 167103373
• Molecular Formula: C31H31ClFN5O2
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.22
• IUPAC Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C31H31ClFN5O2/c1-6-27(39)36-16-20(5)37(17-19(36)4)29-23-15-24(32)28(22-12-7-9-13-25(22)33)34-30(23)38(31(40)35-29)26-14-10-8-11-21(26)18(2)3/h6-15,18-20H,1,16-17H2,2-5H3
• InChIKey: ZFHIFULEZGOQAL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 167103373) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.

What is the InChIKey of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is ZFHIFULEZGOQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O2/c1-6-27(39)36-16-20(5)37(17-19(36)4)29-23-15-24(32)28(22-12-7-9-13-25(22)33)34-30(23)38(31(40)35-29)26-14-10-8-11-21(26)18(2)3/h6-15,18-20H,1,16-17H2,2-5H3.

What are the key properties of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 560.07 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 167103373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).