5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine

C21H19FN6O — CID 164609726

IUPAC5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
SMILESCN(c1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H19FN6O/c1-27(14-5-3-2-4-6-14)18-12-24-21(28-13-25-26-20(18)28)23-11-16-15-9-10-29-19(15)8-7-17(16)22/h2-8,12-13H,9-11H2,1H3,(H,23,24)
InChIKeyDGXMYERPSYFYER-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.58
Rot. Bonds5

About 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine

5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine (PubChem CID 164609726) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine.

Molecular Properties

Compound Name5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
PubChem CID164609726
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
SMILESCN(c1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H19FN6O/c1-27(14-5-3-2-4-6-14)18-12-24-21(28-13-25-26-20(18)28)23-11-16-15-9-10-29-19(15)8-7-17(16)22/h2-8,12-13H,9-11H2,1H3,(H,23,24)
InChIKeyDGXMYERPSYFYER-UHFFFAOYSA-N
XLogP3.58
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-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-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
The IUPAC name of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine (CID 164609726) is 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine.
What is the SMILES notation for 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
The canonical SMILES for 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine is CN(c1ccccc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
The InChIKey is DGXMYERPSYFYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-27(14-5-3-2-4-6-14)18-12-24-21(28-13-25-26-20(18)28)23-11-16-15-9-10-29-19(15)8-7-17(16)22/h2-8,12-13H,9-11H2,1H3,(H,23,24).
What are the key properties of 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine?
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine has a molecular weight of 390.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine is sourced from PubChem (CID 164609726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).