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

C28H34Cl2N6O4 — CID 123928412

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

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123928412) has the molecular formula C28H34Cl2N6O4 and a molecular weight of 589.52 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123928412
• Molecular Formula: C28H34Cl2N6O4
• Molecular Weight: 589.52 g/mol
• Exact Mass: 588.20
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1C(C)CN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1C
• InChI: InChI=1S/C28H34Cl2N6O4/c1-7-22(37)36-16(2)14-34(15-17(36)3)9-8-10-35-26-18(13-32-28(31-4)33-26)11-19(27(35)38)23-24(29)20(39-5)12-21(40-6)25(23)30/h7,11-13,16-17H,1,8-10,14-15H2,2-6H3,(H,31,32,33)
• InChIKey: LTKSJPZMTYBCRM-UHFFFAOYSA-N
• XLogP: 4.32
• 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	589.52
LogP ≤ 5	4.32
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-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (CID 123928412) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1C(C)CN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1C.

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

The InChIKey is LTKSJPZMTYBCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N6O4/c1-7-22(37)36-16(2)14-34(15-17(36)3)9-8-10-35-26-18(13-32-28(31-4)33-26)11-19(27(35)38)23-24(29)20(39-5)12-21(40-6)25(23)30/h7,11-13,16-17H,1,8-10,14-15H2,2-6H3,(H,31,32,33).

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

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 589.52 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)propyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123928412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).