3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

C26H31FN8O2 — CID 137052408

About 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137052408) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

• Compound Name: 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
• PubChem CID: 137052408
• Molecular Formula: C26H31FN8O2
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.26
• IUPAC Name: 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
• SMILES: CN(C)C1CCC(Nc2n/c(=N\CCc3cccc(F)c3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)CC1
• InChI: InChI=1S/C26H31FN8O2/c1-34(2)21-8-6-20(7-9-21)30-25-32-23-18(13-17-14-22(36)31-24(17)37)15-29-35(23)26(33-25)28-11-10-16-4-3-5-19(27)12-16/h3-5,12-15,20-21,31,36-37H,6-11H2,1-2H3,(H,28,30,33)
• InChIKey: WXPHTUOWHCCUST-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 126.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?

The IUPAC name of 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137052408) is 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

What is the SMILES notation for 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?

The canonical SMILES for 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is CN(C)C1CCC(Nc2n/c(=N\CCc3cccc(F)c3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)CC1.

What is the InChIKey of 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?

The InChIKey is WXPHTUOWHCCUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O2/c1-34(2)21-8-6-20(7-9-21)30-25-32-23-18(13-17-14-22(36)31-24(17)37)15-29-35(23)26(33-25)28-11-10-16-4-3-5-19(27)12-16/h3-5,12-15,20-21,31,36-37H,6-11H2,1-2H3,(H,28,30,33).

What are the key properties of 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?

3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 506.59 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137052408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).