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

C20H17FN6O3S — CID 121432834

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C20H17FN6O3S/c1-31(28,29)18-5-2-12(8-22-18)14-9-23-20(27-11-25-26-19(14)27)24-10-15-13-6-7-30-17(13)4-3-16(15)21/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24)
InChIKeyJJWAMRZWTGVLGV-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.28
Rot. Bonds5

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432834) has the molecular formula C20H17FN6O3S and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methylsulfonyl-3-pyridinyl)-[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-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432834
Molecular FormulaC20H17FN6O3S
Molecular Weight440.46 g/mol
Exact Mass440.11
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C20H17FN6O3S/c1-31(28,29)18-5-2-12(8-22-18)14-9-23-20(27-11-25-26-19(14)27)24-10-15-13-6-7-30-17(13)4-3-16(15)21/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24)
InChIKeyJJWAMRZWTGVLGV-UHFFFAOYSA-N
XLogP2.28
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methylsulfonyl-3-pyridinyl)-[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-(6-methylsulfonyl-3-pyridinyl)-[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-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432834) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methylsulfonyl-3-pyridinyl)-[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-(6-methylsulfonyl-3-pyridinyl)-[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-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is JJWAMRZWTGVLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3S/c1-31(28,29)18-5-2-12(8-22-18)14-9-23-20(27-11-25-26-19(14)27)24-10-15-13-6-7-30-17(13)4-3-16(15)21/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 440.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).