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

C21H22FN5O2 — CID 138516127

IUPAC8-(2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1C=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)O1
InChIInChI=1S/C21H22FN5O2/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/h3-4,7,9,11-13H,5-6,8,10H2,1-2H3,(H,23,24)
InChIKeyDBGJHRRBVXYSJK-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.39
Rot. Bonds4

About 8-(2,6-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-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 138516127) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 8-(2,6-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID138516127
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name8-(2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1C=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)O1
InChIInChI=1S/C21H22FN5O2/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/h3-4,7,9,11-13H,5-6,8,10H2,1-2H3,(H,23,24)
InChIKeyDBGJHRRBVXYSJK-UHFFFAOYSA-N
XLogP3.39
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(2,6-dimethyl-3,6-dihydro-2H-pyran-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

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Launch Full Analysis

Related Compounds

Mak-683
CID 121412508
US9580437, Example 11
CID 121432925
N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
CID 156340524
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
Trk-IN-6
CID 155668394
Pociredir
CID 155128494
5-Fluoro-4-[[[8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 156022749
5-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-N-methyl-8-N-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
CID 162368300
US9580437, Example 12
CID 121433042
US11091495, Example 228
CID 152324986
N-[(7-amino-5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 162658383
5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 166632138

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 138516127) is 8-(2,6-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC1C=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC(C)O1.
What is the InChIKey of 8-(2,6-dimethyl-3,6-dihydro-2H-pyran-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 DBGJHRRBVXYSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/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/h3-4,7,9,11-13H,5-6,8,10H2,1-2H3,(H,23,24).
What are the key properties of 8-(2,6-dimethyl-3,6-dihydro-2H-pyran-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-dimethyl-3,6-dihydro-2H-pyran-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 395.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethyl-3,6-dihydro-2H-pyran-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 138516127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).