8-(6,6-dimethyl-2,5-dihydropyran-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 138515999

IUPAC8-(6,6-dimethyl-2,5-dihydropyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)=CCO1
InChIInChI=1S/C21H22FN5O2/c1-21(2)9-13(5-8-29-21)15-10-23-20(27-12-25-26-19(15)27)24-11-16-14-6-7-28-18(14)4-3-17(16)22/h3-5,10,12H,6-9,11H2,1-2H3,(H,23,24)
InChIKeyJNJZSXUCASLSNL-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.39
Rot. Bonds4

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

8-(6,6-dimethyl-2,5-dihydropyran-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 138515999) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 8-(6,6-dimethyl-2,5-dihydropyran-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-(6,6-dimethyl-2,5-dihydropyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID138515999
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name8-(6,6-dimethyl-2,5-dihydropyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)=CCO1
InChIInChI=1S/C21H22FN5O2/c1-21(2)9-13(5-8-29-21)15-10-23-20(27-12-25-26-19(15)27)24-11-16-14-6-7-28-18(14)4-3-17(16)22/h3-5,10,12H,6-9,11H2,1-2H3,(H,23,24)
InChIKeyJNJZSXUCASLSNL-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-(6,6-dimethyl-2,5-dihydropyran-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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Frequently Asked Questions

What is the IUPAC name of 8-(6,6-dimethyl-2,5-dihydropyran-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-(6,6-dimethyl-2,5-dihydropyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 138515999) is 8-(6,6-dimethyl-2,5-dihydropyran-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-(6,6-dimethyl-2,5-dihydropyran-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-(6,6-dimethyl-2,5-dihydropyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC1(C)CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)=CCO1.
What is the InChIKey of 8-(6,6-dimethyl-2,5-dihydropyran-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 JNJZSXUCASLSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-21(2)9-13(5-8-29-21)15-10-23-20(27-12-25-26-19(15)27)24-11-16-14-6-7-28-18(14)4-3-17(16)22/h3-5,10,12H,6-9,11H2,1-2H3,(H,23,24).
What are the key properties of 8-(6,6-dimethyl-2,5-dihydropyran-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
8-(6,6-dimethyl-2,5-dihydropyran-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-(6,6-dimethyl-2,5-dihydropyran-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 138515999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).