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

C30H29ClFN5O3 — CID 146234893

About 6-chloro-1-(2-ethyl-6-methylphenyl)-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-(2-ethyl-6-methylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146234893) has the molecular formula C30H29ClFN5O3 and a molecular weight of 562.05 g/mol. Its IUPAC name is 6-chloro-1-(2-ethyl-6-methylphenyl)-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-(2-ethyl-6-methylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146234893
• Molecular Formula: C30H29ClFN5O3
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.19
• IUPAC Name: 6-chloro-1-(2-ethyl-6-methylphenyl)-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(C)cccc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H29ClFN5O3/c1-5-19-10-7-9-17(3)27(19)37-29-20(15-21(31)26(33-29)25-22(32)11-8-12-23(25)38)28(34-30(37)40)36-14-13-35(16-18(36)4)24(39)6-2/h6-12,15,18,38H,2,5,13-14,16H2,1,3-4H3/t18-/m0/s1
• InChIKey: ZFUNMZVZUXHIRA-SFHVURJKSA-N
• XLogP: 5.04
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	5.04
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-1-(2-ethyl-6-methylphenyl)-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-(2-ethyl-6-methylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146234893) is 6-chloro-1-(2-ethyl-6-methylphenyl)-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-(2-ethyl-6-methylphenyl)-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-(2-ethyl-6-methylphenyl)-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(C)cccc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-1-(2-ethyl-6-methylphenyl)-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 ZFUNMZVZUXHIRA-SFHVURJKSA-N. The full InChI is InChI=1S/C30H29ClFN5O3/c1-5-19-10-7-9-17(3)27(19)37-29-20(15-21(31)26(33-29)25-22(32)11-8-12-23(25)38)28(34-30(37)40)36-14-13-35(16-18(36)4)24(39)6-2/h6-12,15,18,38H,2,5,13-14,16H2,1,3-4H3/t18-/m0/s1.

What are the key properties of 6-chloro-1-(2-ethyl-6-methylphenyl)-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-(2-ethyl-6-methylphenyl)-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 562.05 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2-ethyl-6-methylphenyl)-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 146234893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).