5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine

C30H31FN8 — CID 69270950

IUPAC5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CCCC4)CC3)c(F)c2)n(-c2nc3ccccc3c3ccccc23)n1
InChIInChI=1S/C30H31FN8/c31-25-19-20(13-14-27(25)38-17-15-37(16-18-38)21-7-1-2-8-21)33-30-35-29(32)36-39(30)28-24-11-4-3-9-22(24)23-10-5-6-12-26(23)34-28/h3-6,9-14,19,21H,1-2,7-8,15-18H2,(H3,32,33,35,36)
InChIKeyPSUGXDKLIZBDPZ-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.50
Rot. Bonds5

About 5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine

5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine (PubChem CID 69270950) has the molecular formula C30H31FN8 and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine
PubChem CID69270950
Molecular FormulaC30H31FN8
Molecular Weight522.63 g/mol
Exact Mass522.27
IUPAC Name5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CCCC4)CC3)c(F)c2)n(-c2nc3ccccc3c3ccccc23)n1
InChIInChI=1S/C30H31FN8/c31-25-19-20(13-14-27(25)38-17-15-37(16-18-38)21-7-1-2-8-21)33-30-35-29(32)36-39(30)28-24-11-4-3-9-22(24)23-10-5-6-12-26(23)34-28/h3-6,9-14,19,21H,1-2,7-8,15-18H2,(H3,32,33,35,36)
InChIKeyPSUGXDKLIZBDPZ-UHFFFAOYSA-N
XLogP5.50
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine (CID 69270950) is 5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCN(C4CCCC4)CC3)c(F)c2)n(-c2nc3ccccc3c3ccccc23)n1.
What is the InChIKey of 5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is PSUGXDKLIZBDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8/c31-25-19-20(13-14-27(25)38-17-15-37(16-18-38)21-7-1-2-8-21)33-30-35-29(32)36-39(30)28-24-11-4-3-9-22(24)23-10-5-6-12-26(23)34-28/h3-6,9-14,19,21H,1-2,7-8,15-18H2,(H3,32,33,35,36).
What are the key properties of 5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine?
5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 522.63 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(4-cyclopentylpiperazin-1-yl)-3-fluorophenyl]-1-phenanthridin-6-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69270950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).