4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C26H36N8 — CID 140938859

About 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 140938859) has the molecular formula C26H36N8 and a molecular weight of 460.63 g/mol. Its IUPAC name is 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• PubChem CID: 140938859
• Molecular Formula: C26H36N8
• Molecular Weight: 460.63 g/mol
• Exact Mass: 460.31
• IUPAC Name: 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• SMILES: C=CC(=C)Nc1cccc(CNc2nc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)c1
• InChI: InChI=1S/C26H36N8/c1-6-18(3)29-22-10-8-9-19(15-22)16-27-26-32-25(31-24-20(7-2)17-28-34(24)26)30-21-11-13-23(14-12-21)33(4)5/h6,8-10,15,17,21,23,29H,1,3,7,11-14,16H2,2,4-5H3,(H2,27,30,31,32)
• InChIKey: FEWNSPZHAQIQJP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 82.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The IUPAC name of 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 140938859) is 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

What is the SMILES notation for 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The canonical SMILES for 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is C=CC(=C)Nc1cccc(CNc2nc(NC3CCC(N(C)C)CC3)nc3c(CC)cnn23)c1.

What is the InChIKey of 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

The InChIKey is FEWNSPZHAQIQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8/c1-6-18(3)29-22-10-8-9-19(15-22)16-27-26-32-25(31-24-20(7-2)17-28-34(24)26)30-21-11-13-23(14-12-21)33(4)5/h6,8-10,15,17,21,23,29H,1,3,7,11-14,16H2,2,4-5H3,(H2,27,30,31,32).

What are the key properties of 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?

4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 460.63 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 140938859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).