6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one

C28H27F2N7O2 — CID 170281252

About 6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one

6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 170281252) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 170281252
• Molecular Formula: C28H27F2N7O2
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: 6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3nccnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C(C)C1
• InChI: InChI=1S/C28H27F2N7O2/c1-5-22(38)35-12-13-36(17(4)15-35)25-19-14-21(30)24(18-8-6-7-9-20(18)29)33-26(19)37(28(39)34-25)27-23(16(2)3)31-10-11-32-27/h5-11,14,16-17H,1,12-13,15H2,2-4H3
• InChIKey: VBJRKFDKFNKOEP-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one (CID 170281252) is 6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3nccnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C(C)C1.

What is the InChIKey of 6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is VBJRKFDKFNKOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-5-22(38)35-12-13-36(17(4)15-35)25-19-14-21(30)24(18-8-6-7-9-20(18)29)33-26(19)37(28(39)34-25)27-23(16(2)3)31-10-11-32-27/h5-11,14,16-17H,1,12-13,15H2,2-4H3.

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

6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 531.57 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(3-propan-2-ylpyrazin-2-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 170281252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).