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

C31H31ClFN5O3 — CID 137278718

About 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)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-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 137278718) has the molecular formula C31H31ClFN5O3 and a molecular weight of 576.07 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-methyl-6-propylphenyl)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-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 137278718
• Molecular Formula: C31H31ClFN5O3
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.21
• IUPAC Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CCC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H31ClFN5O3/c1-5-9-20-11-7-10-18(3)28(20)38-30-21(16-22(32)27(34-30)26-23(33)12-8-13-24(26)39)29(35-31(38)41)37-15-14-36(17-19(37)4)25(40)6-2/h6-8,10-13,16,19,39H,2,5,9,14-15,17H2,1,3-4H3/t19-/m0/s1
• InChIKey: UIHFFKTUEWAUBZ-IBGZPJMESA-N
• XLogP: 5.43
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-6-propylphenyl)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-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 137278718) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)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-methyl-6-propylphenyl)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-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CCC)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-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is UIHFFKTUEWAUBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H31ClFN5O3/c1-5-9-20-11-7-10-18(3)28(20)38-30-21(16-22(32)27(34-30)26-23(33)12-8-13-24(26)39)29(35-31(38)41)37-15-14-36(17-19(37)4)25(40)6-2/h6-8,10-13,16,19,39H,2,5,9,14-15,17H2,1,3-4H3/t19-/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-methyl-6-propylphenyl)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-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 576.07 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methyl-6-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 137278718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).