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

C20H20FN5O2 — CID 138516354

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)=CCO1
InChIInChI=1S/C20H20FN5O2/c1-12-8-13(4-6-27-12)15-9-22-20(26-11-24-25-19(15)26)23-10-16-14-5-7-28-18(14)3-2-17(16)21/h2-4,9,11-12H,5-8,10H2,1H3,(H,22,23)
InChIKeyBBEBUGPCQGKOCR-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.00
Rot. Bonds4

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 138516354) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID138516354
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCC1CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)=CCO1
InChIInChI=1S/C20H20FN5O2/c1-12-8-13(4-6-27-12)15-9-22-20(26-11-24-25-19(15)26)23-10-16-14-5-7-28-18(14)3-2-17(16)21/h2-4,9,11-12H,5-8,10H2,1H3,(H,22,23)
InChIKeyBBEBUGPCQGKOCR-UHFFFAOYSA-N
XLogP3.00
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[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 N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 138516354) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CC1CC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)=CCO1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is BBEBUGPCQGKOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-12-8-13(4-6-27-12)15-9-22-20(26-11-24-25-19(15)26)23-10-16-14-5-7-28-18(14)3-2-17(16)21/h2-4,9,11-12H,5-8,10H2,1H3,(H,22,23).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 381.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 138516354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).