7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile

C₂₂H₁₉FN₆O₃ — CID 158127926

About 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile (PubChem CID 158127926) has the molecular formula C₂₂H₁₉FN₆O₃ and a molecular weight of 434.43 g/mol. Its IUPAC name is 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile
• PubChem CID: 158127926
• Molecular Formula: C₂₂H₁₉FN₆O₃
• Molecular Weight: 434.43 g/mol
• Exact Mass: 434.15
• IUPAC Name: 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(C#N)nc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1
• InChI: InChI=1S/C22H19FN6O3/c1-3-18(31)27-7-9-28(10-8-27)21-14-11-13(2)29(20-15(23)5-4-6-16(20)30)22(32)19(14)25-17(12-24)26-21/h3-6,11,30H,1,7-10H2,2H3
• InChIKey: DLPUATFVWBJEEK-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.43
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
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 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile?

The IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile (CID 158127926) is 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile?

The canonical SMILES for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile is C=CC(=O)N1CCN(c2nc(C#N)nc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.

What is the InChIKey of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile?

The InChIKey is DLPUATFVWBJEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3/c1-3-18(31)27-7-9-28(10-8-27)21-14-11-13(2)29(20-15(23)5-4-6-16(20)30)22(32)19(14)25-17(12-24)26-21/h3-6,11,30H,1,7-10H2,2H3.

What are the key properties of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile?

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile has a molecular weight of 434.43 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 158127926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158127926 — identifiers, structure, computed properties (public domain)

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