5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C24H29FN10O2 — CID 146467602

IUPAC5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NCCN2CCN(c3ccc(OC4CCNC4)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C24H29FN10O2/c25-18-14-16(37-17-5-6-27-15-17)3-4-19(18)34-11-9-33(10-12-34)8-7-28-23-30-22(26)35-24(31-23)29-21(32-35)20-2-1-13-36-20/h1-4,13-14,17,27H,5-12,15H2,(H3,26,28,29,30,31,32)
InChIKeyPOEYCSAQQPHBFK-UHFFFAOYSA-N
MW508.56 g/mol
LogP1.48
Rot. Bonds8

About 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 146467602) has the molecular formula C24H29FN10O2 and a molecular weight of 508.56 g/mol. Its IUPAC name is 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID146467602
Molecular FormulaC24H29FN10O2
Molecular Weight508.56 g/mol
Exact Mass508.25
IUPAC Name5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NCCN2CCN(c3ccc(OC4CCNC4)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C24H29FN10O2/c25-18-14-16(37-17-5-6-27-15-17)3-4-19(18)34-11-9-33(10-12-34)8-7-28-23-30-22(26)35-24(31-23)29-21(32-35)20-2-1-13-36-20/h1-4,13-14,17,27H,5-12,15H2,(H3,26,28,29,30,31,32)
InChIKeyPOEYCSAQQPHBFK-UHFFFAOYSA-N
XLogP1.48
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 146467602) is 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Nc1nc(NCCN2CCN(c3ccc(OC4CCNC4)cc3F)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is POEYCSAQQPHBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN10O2/c25-18-14-16(37-17-5-6-27-15-17)3-4-19(18)34-11-9-33(10-12-34)8-7-28-23-30-22(26)35-24(31-23)29-21(32-35)20-2-1-13-36-20/h1-4,13-14,17,27H,5-12,15H2,(H3,26,28,29,30,31,32).
What are the key properties of 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 508.56 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 146467602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).