5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C20H21ClN8O — CID 69433388

IUPAC5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NCC2CCCN2Cc2ccccc2Cl)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H21ClN8O/c21-15-7-2-1-5-13(15)12-28-9-3-6-14(28)11-23-19-25-18(22)29-20(26-19)24-17(27-29)16-8-4-10-30-16/h1-2,4-5,7-8,10,14H,3,6,9,11-12H2,(H3,22,23,24,25,26,27)
InChIKeyDDCXWLXVSKFVNT-UHFFFAOYSA-N
MW424.90 g/mol
LogP3.09
Rot. Bonds6

About 5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 69433388) has the molecular formula C20H21ClN8O and a molecular weight of 424.90 g/mol. Its IUPAC name is 5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID69433388
Molecular FormulaC20H21ClN8O
Molecular Weight424.90 g/mol
Exact Mass424.15
IUPAC Name5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NCC2CCCN2Cc2ccccc2Cl)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H21ClN8O/c21-15-7-2-1-5-13(15)12-28-9-3-6-14(28)11-23-19-25-18(22)29-20(26-19)24-17(27-29)16-8-4-10-30-16/h1-2,4-5,7-8,10,14H,3,6,9,11-12H2,(H3,22,23,24,25,26,27)
InChIKeyDDCXWLXVSKFVNT-UHFFFAOYSA-N
XLogP3.09
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-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-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 69433388) is 5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-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-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Nc1nc(NCC2CCCN2Cc2ccccc2Cl)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is DDCXWLXVSKFVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O/c21-15-7-2-1-5-13(15)12-28-9-3-6-14(28)11-23-19-25-18(22)29-20(26-19)24-17(27-29)16-8-4-10-30-16/h1-2,4-5,7-8,10,14H,3,6,9,11-12H2,(H3,22,23,24,25,26,27).
What are the key properties of 5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 424.90 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 69433388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).