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

C31H33ClN6O2 — CID 146254406

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

6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254406) has the molecular formula C31H33ClN6O2 and a molecular weight of 557.10 g/mol. Its IUPAC name is 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254406
• Molecular Formula: C31H33ClN6O2
• Molecular Weight: 557.10 g/mol
• Exact Mass: 556.24
• IUPAC Name: 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(-c4cccnc4C)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H33ClN6O2/c1-6-21-11-9-12-22(7-2)28(21)38-30-24(17-25(32)27(34-30)23-13-10-14-33-20(23)5)29(35-31(38)40)37-16-15-36(18-19(37)4)26(39)8-3/h8-14,17,19H,3,6-7,15-16,18H2,1-2,4-5H3/t19-/m0/s1
• InChIKey: WFBRGQOWNYEJLY-IBGZPJMESA-N
• XLogP: 5.15
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.10
LogP ≤ 5	5.15
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-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254406) is 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(-c4cccnc4C)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is WFBRGQOWNYEJLY-IBGZPJMESA-N. The full InChI is InChI=1S/C31H33ClN6O2/c1-6-21-11-9-12-22(7-2)28(21)38-30-24(17-25(32)27(34-30)23-13-10-14-33-20(23)5)29(35-31(38)40)37-16-15-36(18-19(37)4)26(39)8-3/h8-14,17,19H,3,6-7,15-16,18H2,1-2,4-5H3/t19-/m0/s1.

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

6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 557.10 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).