8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C21H24FN5O2 — CID 138516206

IUPAC8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)O1
InChIInChI=1S/C21H24FN5O2/c1-12-7-14(8-13(2)29-12)16-9-23-21(27-11-25-26-20(16)27)24-10-17-15-5-6-28-19(15)4-3-18(17)22/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyVZCGIIFWBVEMSI-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.48
Rot. Bonds4

About 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 138516206) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID138516206
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)O1
InChIInChI=1S/C21H24FN5O2/c1-12-7-14(8-13(2)29-12)16-9-23-21(27-11-25-26-20(16)27)24-10-17-15-5-6-28-19(15)4-3-18(17)22/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,23,24)
InChIKeyVZCGIIFWBVEMSI-UHFFFAOYSA-N
XLogP3.48
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine 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 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 138516206) is 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC1CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)O1.
What is the InChIKey of 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is VZCGIIFWBVEMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-12-7-14(8-13(2)29-12)16-9-23-21(27-11-25-26-20(16)27)24-10-17-15-5-6-28-19(15)4-3-18(17)22/h3-4,9,11-14H,5-8,10H2,1-2H3,(H,23,24).
What are the key properties of 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 397.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethyloxan-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 138516206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).