1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one

C27H25F2N7O3 — CID 164579039

About 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one

1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one (PubChem CID 164579039) has the molecular formula C27H25F2N7O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 164579039
• Molecular Formula: C27H25F2N7O3
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.20
• IUPAC Name: 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ncnc3C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
• InChI: InChI=1S/C27H25F2N7O3/c1-5-20(38)34-9-10-35(14(2)12-34)26-17-11-30-23(21-18(28)7-6-8-19(21)37)22(29)25(17)36(27(39)33-26)24-15(3)31-13-32-16(24)4/h5-8,11,13-14,37H,1,9-10,12H2,2-4H3/t14-/m0/s1
• InChIKey: DDLIAYJXQADPDH-AWEZNQCLSA-N
• XLogP: 3.06
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one (CID 164579039) is 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?

The canonical SMILES for 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ncnc3C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1.

What is the InChIKey of 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?

The InChIKey is DDLIAYJXQADPDH-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H25F2N7O3/c1-5-20(38)34-9-10-35(14(2)12-34)26-17-11-30-23(21-18(28)7-6-8-19(21)37)22(29)25(17)36(27(39)33-26)24-15(3)31-13-32-16(24)4/h5-8,11,13-14,37H,1,9-10,12H2,2-4H3/t14-/m0/s1.

What are the key properties of 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?

1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 533.54 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethylpyrimidin-5-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 164579039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).