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

C27H25ClFN7O5 — CID 150531688

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

6-chloro-1-(4,6-dimethoxypyrimidin-5-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 150531688) has the molecular formula C27H25ClFN7O5 and a molecular weight of 581.99 g/mol. Its IUPAC name is 6-chloro-1-(4,6-dimethoxypyrimidin-5-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: 6-chloro-1-(4,6-dimethoxypyrimidin-5-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: 150531688
• Molecular Formula: C27H25ClFN7O5
• Molecular Weight: 581.99 g/mol
• Exact Mass: 581.16
• IUPAC Name: 6-chloro-1-(4,6-dimethoxypyrimidin-5-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(-c3c(OC)ncnc3OC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C27H25ClFN7O5/c1-5-19(38)34-9-10-35(14(2)12-34)23-15-11-16(28)21(20-17(29)7-6-8-18(20)37)32-24(15)36(27(39)33-23)22-25(40-3)30-13-31-26(22)41-4/h5-8,11,13-14,37H,1,9-10,12H2,2-4H3/t14-/m0/s1
• InChIKey: IDZCKRGKKAIXBY-AWEZNQCLSA-N
• XLogP: 2.98
• TPSA: 135.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.99
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4,6-dimethoxypyrimidin-5-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 6-chloro-1-(4,6-dimethoxypyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 150531688) is 6-chloro-1-(4,6-dimethoxypyrimidin-5-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 6-chloro-1-(4,6-dimethoxypyrimidin-5-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 6-chloro-1-(4,6-dimethoxypyrimidin-5-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(-c3c(OC)ncnc3OC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-1-(4,6-dimethoxypyrimidin-5-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 IDZCKRGKKAIXBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H25ClFN7O5/c1-5-19(38)34-9-10-35(14(2)12-34)23-15-11-16(28)21(20-17(29)7-6-8-18(20)37)32-24(15)36(27(39)33-23)22-25(40-3)30-13-31-26(22)41-4/h5-8,11,13-14,37H,1,9-10,12H2,2-4H3/t14-/m0/s1.

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

6-chloro-1-(4,6-dimethoxypyrimidin-5-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 581.99 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(4,6-dimethoxypyrimidin-5-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 150531688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).