2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone

C26H31N7O3 — CID 143254058

About 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone

2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone (PubChem CID 143254058) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone
• PubChem CID: 143254058
• Molecular Formula: C26H31N7O3
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.25
• IUPAC Name: 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone
• SMILES: C=C/C=C/CN1CCN(C(=O)CNc2nc(N)nc3ccc(-c4ccc(OC)c(OC)c4)nc23)CC1
• InChI: InChI=1S/C26H31N7O3/c1-4-5-6-11-32-12-14-33(15-13-32)23(34)17-28-25-24-20(30-26(27)31-25)9-8-19(29-24)18-7-10-21(35-2)22(16-18)36-3/h4-10,16H,1,11-15,17H2,2-3H3,(H3,27,28,30,31)/b6-5+
• InChIKey: LZOPZKULEODNKL-AATRIKPKSA-N
• XLogP: 2.59
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone (CID 143254058) is 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone is C=C/C=C/CN1CCN(C(=O)CNc2nc(N)nc3ccc(-c4ccc(OC)c(OC)c4)nc23)CC1.

What is the InChIKey of 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone?

The InChIKey is LZOPZKULEODNKL-AATRIKPKSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-4-5-6-11-32-12-14-33(15-13-32)23(34)17-28-25-24-20(30-26(27)31-25)9-8-19(29-24)18-7-10-21(35-2)22(16-18)36-3/h4-10,16H,1,11-15,17H2,2-3H3,(H3,27,28,30,31)/b6-5+.

What are the key properties of 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone?

2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone has a molecular weight of 489.58 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-1-[4-[(2E)-penta-2,4-dienyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143254058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).