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

C31H39ClN6O3 — CID 146236049

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

6-chloro-1-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146236049) has the molecular formula C31H39ClN6O3 and a molecular weight of 579.15 g/mol. Its IUPAC name is 6-chloro-1-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146236049
• Molecular Formula: C31H39ClN6O3
• Molecular Weight: 579.15 g/mol
• Exact Mass: 578.28
• IUPAC Name: 6-chloro-1-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-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(CC)cccc3CC)c3nc(N4CCCC(CO)C4)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H39ClN6O3/c1-5-22-11-8-12-23(6-2)27(22)38-29-24(16-25(32)30(33-29)36-13-9-10-21(18-36)19-39)28(34-31(38)41)37-15-14-35(17-20(37)4)26(40)7-3/h7-8,11-12,16,20-21,39H,3,5-6,9-10,13-15,17-19H2,1-2,4H3/t20-,21?/m0/s1
• InChIKey: WCPALAHXBFOOCB-BGERDNNASA-N
• XLogP: 3.99
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.15
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
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)-7-[3-(hydroxymethyl)piperidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146236049) is 6-chloro-1-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-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-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-1-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-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(CC)cccc3CC)c3nc(N4CCCC(CO)C4)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is WCPALAHXBFOOCB-BGERDNNASA-N. The full InChI is InChI=1S/C31H39ClN6O3/c1-5-22-11-8-12-23(6-2)27(22)38-29-24(16-25(32)30(33-29)36-13-9-10-21(18-36)19-39)28(34-31(38)41)37-15-14-35(17-20(37)4)26(40)7-3/h7-8,11-12,16,20-21,39H,3,5-6,9-10,13-15,17-19H2,1-2,4H3/t20-,21?/m0/s1.

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

6-chloro-1-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 579.15 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(2,6-diethylphenyl)-7-[3-(hydroxymethyl)piperidin-1-yl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146236049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).