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

C30H33ClN6O2 — CID 157239095

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

6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 157239095) has the molecular formula C30H33ClN6O2 and a molecular weight of 545.09 g/mol. Its IUPAC name is 6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 157239095
• Molecular Formula: C30H33ClN6O2
• Molecular Weight: 545.09 g/mol
• Exact Mass: 544.24
• IUPAC Name: 6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(C)ccn4C)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H33ClN6O2/c1-7-25(38)35-14-15-36(20(5)17-35)28-22-16-23(31)26(27-19(4)12-13-34(27)6)32-29(22)37(30(39)33-28)24-11-9-8-10-21(24)18(2)3/h7-13,16,18,20H,1,14-15,17H2,2-6H3/t20-/m0/s1
• InChIKey: VEPIUQDUSYWDBC-FQEVSTJZSA-N
• XLogP: 5.09
• TPSA: 76.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.09
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
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-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 157239095) is 6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(C)ccn4C)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is VEPIUQDUSYWDBC-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H33ClN6O2/c1-7-25(38)35-14-15-36(20(5)17-35)28-22-16-23(31)26(27-19(4)12-13-34(27)6)32-29(22)37(30(39)33-28)24-11-9-8-10-21(24)18(2)3/h7-13,16,18,20H,1,14-15,17H2,2-6H3/t20-/m0/s1.

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

6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 545.09 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 157239095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).