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

C30H29ClFN5O2 — CID 146235804

About 6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-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-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235804) has the molecular formula C30H29ClFN5O2 and a molecular weight of 546.05 g/mol. Its IUPAC name is 6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-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-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235804
• Molecular Formula: C30H29ClFN5O2
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.20
• IUPAC Name: 6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-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(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H29ClFN5O2/c1-5-20-11-9-10-18(3)27(20)37-29-22(16-23(31)26(33-29)21-12-7-8-13-24(21)32)28(34-30(37)39)36-15-14-35(17-19(36)4)25(38)6-2/h6-13,16,19H,2,5,14-15,17H2,1,3-4H3/t19-/m0/s1
• InChIKey: NIJJEBQYJABLEM-IBGZPJMESA-N
• XLogP: 5.33
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-fluorophenyl)-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-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235804) is 6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is NIJJEBQYJABLEM-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29ClFN5O2/c1-5-20-11-9-10-18(3)27(20)37-29-22(16-23(31)26(33-29)21-12-7-8-13-24(21)32)28(34-30(37)39)36-15-14-35(17-19(36)4)25(38)6-2/h6-13,16,19H,2,5,14-15,17H2,1,3-4H3/t19-/m0/s1.

What are the key properties of 6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-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-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 546.05 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).