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

C28H29ClN6O2 — CID 146234956

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

6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146234956) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146234956
• Molecular Formula: C28H29ClN6O2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.20
• IUPAC Name: 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccc[nH]4)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C28H29ClN6O2/c1-5-24(36)33-13-14-34(18(4)16-33)26-20-15-21(29)25(22-10-8-12-30-22)31-27(20)35(28(37)32-26)23-11-7-6-9-19(23)17(2)3/h5-12,15,17-18,30H,1,13-14,16H2,2-4H3/t18-/m0/s1
• InChIKey: XLYGRDMYKDZMLA-SFHVURJKSA-N
• XLogP: 4.78
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
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-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146234956) is 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccc[nH]4)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is XLYGRDMYKDZMLA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-5-24(36)33-13-14-34(18(4)16-33)26-20-15-21(29)25(22-10-8-12-30-22)31-27(20)35(28(37)32-26)23-11-7-6-9-19(23)17(2)3/h5-12,15,17-18,30H,1,13-14,16H2,2-4H3/t18-/m0/s1.

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

6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 517.03 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146234956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).