4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde

C26H32Cl2N6O4 — CID 135227263

About 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde

4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde (PubChem CID 135227263) has the molecular formula C26H32Cl2N6O4 and a molecular weight of 563.49 g/mol. Its IUPAC name is 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde
• PubChem CID: 135227263
• Molecular Formula: C26H32Cl2N6O4
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.19
• IUPAC Name: 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde
• SMILES: CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CC(C)N(C=O)C(C)C3)c2n1
• InChI: InChI=1S/C26H32Cl2N6O4/c1-15-12-32(13-16(2)34(15)14-35)7-6-8-33-24-17(11-30-26(29-3)31-24)9-18(25(33)36)21-22(27)19(37-4)10-20(38-5)23(21)28/h9-11,14-16H,6-8,12-13H2,1-5H3,(H,29,30,31)
• InChIKey: RVJMDVOGFKMAEE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde?

The IUPAC name of 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde (CID 135227263) is 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde.

What is the SMILES notation for 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde?

The canonical SMILES for 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde is CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CC(C)N(C=O)C(C)C3)c2n1.

What is the InChIKey of 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde?

The InChIKey is RVJMDVOGFKMAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N6O4/c1-15-12-32(13-16(2)34(15)14-35)7-6-8-33-24-17(11-30-26(29-3)31-24)9-18(25(33)36)21-22(27)19(37-4)10-20(38-5)23(21)28/h9-11,14-16H,6-8,12-13H2,1-5H3,(H,29,30,31).

What are the key properties of 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde?

4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde has a molecular weight of 563.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2,6-dimethylpiperazine-1-carbaldehyde is sourced from PubChem (CID 135227263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).