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

C20H23FN6OS — CID 155030875

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfanylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCSN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C20H23FN6OS/c1-29-26-7-4-13(5-8-26)15-10-22-20(27-12-24-25-19(15)27)23-11-16-14-6-9-28-18(14)3-2-17(16)21/h2-3,10,12-13H,4-9,11H2,1H3,(H,22,23)
InChIKeyURWYLGTVOZQUEN-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.27
Rot. Bonds5

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 155030875) has the molecular formula C20H23FN6OS and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID155030875
Molecular FormulaC20H23FN6OS
Molecular Weight414.51 g/mol
Exact Mass414.16
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfanylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCSN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C20H23FN6OS/c1-29-26-7-4-13(5-8-26)15-10-22-20(27-12-24-25-19(15)27)23-11-16-14-6-9-28-18(14)3-2-17(16)21/h2-3,10,12-13H,4-9,11H2,1H3,(H,22,23)
InChIKeyURWYLGTVOZQUEN-UHFFFAOYSA-N
XLogP3.27
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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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-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 155030875) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfanylpiperidin-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-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is CSN1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(1-methylsulfanylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is URWYLGTVOZQUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6OS/c1-29-26-7-4-13(5-8-26)15-10-22-20(27-12-24-25-19(15)27)23-11-16-14-6-9-28-18(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-methylsulfanylpiperidin-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-methylsulfanylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 414.51 g/mol, XLogP of 3.27, 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-methylsulfanylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 155030875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).