6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

C30H40N6O4 — CID 163578673

About 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 163578673) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 163578673
• Molecular Formula: C30H40N6O4
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.31
• IUPAC Name: 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(CC(C)(C)Cn2c(=O)c(-c3c(C)c(OC)cc(OC)c3C)cc3cnc(NC)nc32)CC1
• InChI: InChI=1S/C30H40N6O4/c1-9-25(37)35-12-10-34(11-13-35)17-30(4,5)18-36-27-21(16-32-29(31-6)33-27)14-22(28(36)38)26-19(2)23(39-7)15-24(40-8)20(26)3/h9,14-16H,1,10-13,17-18H2,2-8H3,(H,31,32,33)
• InChIKey: GFRUFFCVPRDEHB-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (CID 163578673) is 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(CC(C)(C)Cn2c(=O)c(-c3c(C)c(OC)cc(OC)c3C)cc3cnc(NC)nc32)CC1.

What is the InChIKey of 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GFRUFFCVPRDEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-9-25(37)35-12-10-34(11-13-35)17-30(4,5)18-36-27-21(16-32-29(31-6)33-27)14-22(28(36)38)26-19(2)23(39-7)15-24(40-8)20(26)3/h9,14-16H,1,10-13,17-18H2,2-8H3,(H,31,32,33).

What are the key properties of 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?

6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 548.69 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethoxy-2,6-dimethylphenyl)-8-[2,2-dimethyl-3-(4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 163578673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).