3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine

C38H41FN8 — CID 67103959

IUPAC3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)c(F)c2)nn1-c1cc(-c2ccccc2)c2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C38H41FN8/c39-33-24-28(18-19-34(33)46-22-20-45(21-23-46)29-14-5-2-6-15-29)41-38-43-37(40)47(44-38)35-25-32(27-10-3-1-4-11-27)31-17-9-13-26-12-7-8-16-30(26)36(31)42-35/h1,3-4,7-8,10-12,16,18-19,24-25,29H,2,5-6,9,13-15,17,20-23H2,(H3,40,41,43,44)
InChIKeyYAVIEINEPHPNAI-UHFFFAOYSA-N
MW628.80 g/mol
LogP7.40
Rot. Bonds6

About 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 67103959) has the molecular formula C38H41FN8 and a molecular weight of 628.80 g/mol. Its IUPAC name is 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-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[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID67103959
Molecular FormulaC38H41FN8
Molecular Weight628.80 g/mol
Exact Mass628.34
IUPAC Name3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)c(F)c2)nn1-c1cc(-c2ccccc2)c2c(n1)-c1ccccc1CCC2
InChIInChI=1S/C38H41FN8/c39-33-24-28(18-19-34(33)46-22-20-45(21-23-46)29-14-5-2-6-15-29)41-38-43-37(40)47(44-38)35-25-32(27-10-3-1-4-11-27)31-17-9-13-26-12-7-8-16-30(26)36(31)42-35/h1,3-4,7-8,10-12,16,18-19,24-25,29H,2,5-6,9,13-15,17,20-23H2,(H3,40,41,43,44)
InChIKeyYAVIEINEPHPNAI-UHFFFAOYSA-N
XLogP7.40
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 57.40
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[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-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[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-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[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine (CID 67103959) is 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-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[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-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[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCN(C4CCCCC4)CC3)c(F)c2)nn1-c1cc(-c2ccccc2)c2c(n1)-c1ccccc1CCC2.
What is the InChIKey of 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is YAVIEINEPHPNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN8/c39-33-24-28(18-19-34(33)46-22-20-45(21-23-46)29-14-5-2-6-15-29)41-38-43-37(40)47(44-38)35-25-32(27-10-3-1-4-11-27)31-17-9-13-26-12-7-8-16-30(26)36(31)42-35/h1,3-4,7-8,10-12,16,18-19,24-25,29H,2,5-6,9,13-15,17,20-23H2,(H3,40,41,43,44).
What are the key properties of 3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine?
3-N-[4-(4-cyclohexylpiperazin-1-yl)-3-fluorophenyl]-1-(6-phenyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 628.80 g/mol, XLogP of 7.40, 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[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 67103959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).