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

C30H37ClN6O3 — CID 170281986

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

6-chloro-1-(2,6-diethylphenyl)-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 170281986) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is 6-chloro-1-(2,6-diethylphenyl)-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(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-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 170281986
• Molecular Formula: C30H37ClN6O3
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.26
• IUPAC Name: 6-chloro-1-(2,6-diethylphenyl)-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(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(N4CCCC4CO)c(Cl)cc23)C(C)C1
• InChI: InChI=1S/C30H37ClN6O3/c1-5-20-10-8-11-21(6-2)26(20)37-28-23(16-24(31)29(32-28)36-13-9-12-22(36)18-38)27(33-30(37)40)35-15-14-34(17-19(35)4)25(39)7-3/h7-8,10-11,16,19,22,38H,3,5-6,9,12-15,17-18H2,1-2,4H3
• InChIKey: YMENMHDFJPACOY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.12
LogP ≤ 5	3.74
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-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(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-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 170281986) is 6-chloro-1-(2,6-diethylphenyl)-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(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-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(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-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(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(N4CCCC4CO)c(Cl)cc23)C(C)C1.

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

The InChIKey is YMENMHDFJPACOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O3/c1-5-20-10-8-11-21(6-2)26(20)37-28-23(16-24(31)29(32-28)36-13-9-12-22(36)18-38)27(33-30(37)40)35-15-14-34(17-19(35)4)25(39)7-3/h7-8,10-11,16,19,22,38H,3,5-6,9,12-15,17-18H2,1-2,4H3.

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

6-chloro-1-(2,6-diethylphenyl)-7-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 565.12 g/mol, XLogP of 3.74, 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-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 170281986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).