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

C30H37ClN6O2 — CID 146235522

About 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[(3S)-3-methylpyrrolidin-1-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-[(3S)-3-methylpyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235522) has the molecular formula C30H37ClN6O2 and a molecular weight of 549.12 g/mol. Its IUPAC name is 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[(3S)-3-methylpyrrolidin-1-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-[(3S)-3-methylpyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235522
• Molecular Formula: C30H37ClN6O2
• Molecular Weight: 549.12 g/mol
• Exact Mass: 548.27
• IUPAC Name: 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[(3S)-3-methylpyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(N4CC[C@H](C)C4)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H37ClN6O2/c1-6-21-10-9-11-22(7-2)26(21)37-28-23(16-24(31)29(32-28)35-13-12-19(4)17-35)27(33-30(37)39)36-15-14-34(18-20(36)5)25(38)8-3/h8-11,16,19-20H,3,6-7,12-15,17-18H2,1-2,4-5H3/t19-,20-/m0/s1
• InChIKey: ZPZVADPTIUKMFD-PMACEKPBSA-N
• XLogP: 4.63
• TPSA: 74.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.12
LogP ≤ 5	4.63
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-[(3S)-3-methylpyrrolidin-1-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-[(3S)-3-methylpyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235522) is 6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[(3S)-3-methylpyrrolidin-1-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-[(3S)-3-methylpyrrolidin-1-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-[(3S)-3-methylpyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(N4CC[C@H](C)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-[(3S)-3-methylpyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is ZPZVADPTIUKMFD-PMACEKPBSA-N. The full InChI is InChI=1S/C30H37ClN6O2/c1-6-21-10-9-11-22(7-2)26(21)37-28-23(16-24(31)29(32-28)35-13-12-19(4)17-35)27(33-30(37)39)36-15-14-34(18-20(36)5)25(38)8-3/h8-11,16,19-20H,3,6-7,12-15,17-18H2,1-2,4-5H3/t19-,20-/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-[(3S)-3-methylpyrrolidin-1-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-[(3S)-3-methylpyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 549.12 g/mol, XLogP of 4.63, 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-[(3S)-3-methylpyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).