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

C28H27ClFN7O3 — CID 146235884

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

5-chloro-1-(2-cyclobutylpyrazol-3-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235884) has the molecular formula C28H27ClFN7O3 and a molecular weight of 564.02 g/mol. Its IUPAC name is 5-chloro-1-(2-cyclobutylpyrazol-3-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-(2-cyclobutylpyrazol-3-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235884
• Molecular Formula: C28H27ClFN7O3
• Molecular Weight: 564.02 g/mol
• Exact Mass: 563.18
• IUPAC Name: 5-chloro-1-(2-cyclobutylpyrazol-3-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccnn3C3CCC3)c3nc(-c4c(O)cccc4F)cc(Cl)c23)[C@@H](C)C1
• InChI: InChI=1S/C28H27ClFN7O3/c1-3-23(39)34-12-13-35(16(2)15-34)26-24-18(29)14-20(25-19(30)8-5-9-21(25)38)32-27(24)36(28(40)33-26)22-10-11-31-37(22)17-6-4-7-17/h3,5,8-11,14,16-17,38H,1,4,6-7,12-13,15H2,2H3/t16-/m0/s1
• InChIKey: PMWVBLOVVBJUBK-INIZCTEOSA-N
• XLogP: 4.09
• TPSA: 109.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.02
LogP ≤ 5	4.09
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 5-chloro-1-(2-cyclobutylpyrazol-3-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 5-chloro-1-(2-cyclobutylpyrazol-3-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235884) is 5-chloro-1-(2-cyclobutylpyrazol-3-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 5-chloro-1-(2-cyclobutylpyrazol-3-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccnn3C3CCC3)c3nc(-c4c(O)cccc4F)cc(Cl)c23)[C@@H](C)C1.

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

The InChIKey is PMWVBLOVVBJUBK-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27ClFN7O3/c1-3-23(39)34-12-13-35(16(2)15-34)26-24-18(29)14-20(25-19(30)8-5-9-21(25)38)32-27(24)36(28(40)33-26)22-10-11-31-37(22)17-6-4-7-17/h3,5,8-11,14,16-17,38H,1,4,6-7,12-13,15H2,2H3/t16-/m0/s1.

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

5-chloro-1-(2-cyclobutylpyrazol-3-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 564.02 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-(2-cyclobutylpyrazol-3-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).