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

C32H41ClN6O3 — CID 146235495

About 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-propylmorpholin-4-yl)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-propylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235495) has the molecular formula C32H41ClN6O3 and a molecular weight of 593.17 g/mol. Its IUPAC name is 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-propylmorpholin-4-yl)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-propylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235495
• Molecular Formula: C32H41ClN6O3
• Molecular Weight: 593.17 g/mol
• Exact Mass: 592.29
• IUPAC Name: 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-propylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(N4CCOC(CCC)C4)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H41ClN6O3/c1-6-11-24-20-37(16-17-42-24)31-26(33)18-25-29(38-15-14-36(19-21(38)5)27(40)9-4)35-32(41)39(30(25)34-31)28-22(7-2)12-10-13-23(28)8-3/h9-10,12-13,18,21,24H,4,6-8,11,14-17,19-20H2,1-3,5H3/t21-,24?/m0/s1
• InChIKey: CBPVGMYCLLPZNZ-XEGCMXMBSA-N
• XLogP: 4.79
• TPSA: 83.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.17
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-propylmorpholin-4-yl)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-propylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146235495) is 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-propylmorpholin-4-yl)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-propylmorpholin-4-yl)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-propylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(N4CCOC(CCC)C4)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-propylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is CBPVGMYCLLPZNZ-XEGCMXMBSA-N. The full InChI is InChI=1S/C32H41ClN6O3/c1-6-11-24-20-37(16-17-42-24)31-26(33)18-25-29(38-15-14-36(19-21(38)5)27(40)9-4)35-32(41)39(30(25)34-31)28-22(7-2)12-10-13-23(28)8-3/h9-10,12-13,18,21,24H,4,6-8,11,14-17,19-20H2,1-3,5H3/t21-,24?/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-propylmorpholin-4-yl)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-propylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 593.17 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-propylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).