3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine

C34H39FN8 — CID 25158845

IUPAC3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)c(F)c2)nn1-c1cc(-c2ccccc2)c2c(n1)C1CCC2C1
InChIInChI=1S/C34H39FN8/c35-28-20-25(13-14-29(28)42-17-15-41(16-18-42)26-9-5-2-6-10-26)37-34-39-33(36)43(40-34)30-21-27(22-7-3-1-4-8-22)31-23-11-12-24(19-23)32(31)38-30/h1,3-4,7-8,13-14,20-21,23-24,26H,2,5-6,9-12,15-19H2,(H3,36,37,39,40)
InChIKeyOGDPYFKCDHSSCJ-UHFFFAOYSA-N
MW578.74 g/mol
LogP6.61
Rot. Bonds6

About 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 25158845) has the molecular formula C34H39FN8 and a molecular weight of 578.74 g/mol. Its IUPAC name is 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID25158845
Molecular FormulaC34H39FN8
Molecular Weight578.74 g/mol
Exact Mass578.33
IUPAC Name3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)c(F)c2)nn1-c1cc(-c2ccccc2)c2c(n1)C1CCC2C1
InChIInChI=1S/C34H39FN8/c35-28-20-25(13-14-29(28)42-17-15-41(16-18-42)26-9-5-2-6-10-26)37-34-39-33(36)43(40-34)30-21-27(22-7-3-1-4-8-22)31-23-11-12-24(19-23)32(31)38-30/h1,3-4,7-8,13-14,20-21,23-24,26H,2,5-6,9-12,15-19H2,(H3,36,37,39,40)
InChIKeyOGDPYFKCDHSSCJ-UHFFFAOYSA-N
XLogP6.61
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine (CID 25158845) is 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)c(F)c2)nn1-c1cc(-c2ccccc2)c2c(n1)C1CCC2C1.
What is the InChIKey of 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is OGDPYFKCDHSSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN8/c35-28-20-25(13-14-29(28)42-17-15-41(16-18-42)26-9-5-2-6-10-26)37-34-39-33(36)43(40-34)30-21-27(22-7-3-1-4-8-22)31-23-11-12-24(19-23)32(31)38-30/h1,3-4,7-8,13-14,20-21,23-24,26H,2,5-6,9-12,15-19H2,(H3,36,37,39,40).
What are the key properties of 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 578.74 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25158845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).