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

C20H23FN6O3S — CID 138516129

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCS(=O)(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C20H23FN6O3S/c1-31(28,29)26-7-4-13(5-8-26)15-10-22-20(27-12-24-25-19(15)27)23-11-16-14-6-9-30-18(14)3-2-17(16)21/h2-3,10,12-13H,4-9,11H2,1H3,(H,22,23)
InChIKeyYKDXNDLHEXXOTC-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.95
Rot. Bonds5

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 138516129) has the molecular formula C20H23FN6O3S and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfonylpiperidin-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-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID138516129
Molecular FormulaC20H23FN6O3S
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCS(=O)(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C20H23FN6O3S/c1-31(28,29)26-7-4-13(5-8-26)15-10-22-20(27-12-24-25-19(15)27)23-11-16-14-6-9-30-18(14)3-2-17(16)21/h2-3,10,12-13H,4-9,11H2,1H3,(H,22,23)
InChIKeyYKDXNDLHEXXOTC-UHFFFAOYSA-N
XLogP1.95
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfonylpiperidin-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-(1-methylsulfonylpiperidin-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-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 138516129) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfonylpiperidin-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-(1-methylsulfonylpiperidin-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-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CS(=O)(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is YKDXNDLHEXXOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3S/c1-31(28,29)26-7-4-13(5-8-26)15-10-22-20(27-12-24-25-19(15)27)23-11-16-14-6-9-30-18(14)3-2-17(16)21/h2-3,10,12-13H,4-9,11H2,1H3,(H,22,23).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 446.51 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfonylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 138516129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).