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

C27H27ClFN7O3 — CID 146235592

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

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylpyrazol-3-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235592) has the molecular formula C27H27ClFN7O3 and a molecular weight of 552.01 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylpyrazol-3-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylpyrazol-3-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235592
• Molecular Formula: C27H27ClFN7O3
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.18
• IUPAC Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylpyrazol-3-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccnn3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C27H27ClFN7O3/c1-5-22(38)33-11-12-34(16(4)14-33)25-17-13-18(28)24(23-19(29)7-6-8-20(23)37)31-26(17)35(27(39)32-25)21-9-10-30-36(21)15(2)3/h5-10,13,15-16,37H,1,11-12,14H2,2-4H3/t16-/m0/s1
• InChIKey: GVASGOHHBORFOW-INIZCTEOSA-N
• XLogP: 3.95
• TPSA: 109.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	3.95
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 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylpyrazol-3-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylpyrazol-3-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146235592) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylpyrazol-3-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylpyrazol-3-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccnn3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is GVASGOHHBORFOW-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27ClFN7O3/c1-5-22(38)33-11-12-34(16(4)14-33)25-17-13-18(28)24(23-19(29)7-6-8-20(23)37)31-26(17)35(27(39)32-25)21-9-10-30-36(21)15(2)3/h5-10,13,15-16,37H,1,11-12,14H2,2-4H3/t16-/m0/s1.

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

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylpyrazol-3-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 552.01 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylpyrazol-3-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).