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

C20H17FN6O2 — CID 121432900

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCOc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)ccn1
InChIInChI=1S/C20H17FN6O2/c1-28-18-8-12(4-6-22-18)14-9-23-20(27-11-25-26-19(14)27)24-10-15-13-5-7-29-17(13)3-2-16(15)21/h2-4,6,8-9,11H,5,7,10H2,1H3,(H,23,24)
InChIKeyKINCYOIHPUNFIT-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.88
Rot. Bonds5

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 121432900) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-4-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-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID121432900
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCOc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)ccn1
InChIInChI=1S/C20H17FN6O2/c1-28-18-8-12(4-6-22-18)14-9-23-20(27-11-25-26-19(14)27)24-10-15-13-5-7-29-17(13)3-2-16(15)21/h2-4,6,8-9,11H,5,7,10H2,1H3,(H,23,24)
InChIKeyKINCYOIHPUNFIT-UHFFFAOYSA-N
XLogP2.88
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-4-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-(2-methoxy-4-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-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 121432900) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-4-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-(2-methoxy-4-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-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is COc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)ccn1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is KINCYOIHPUNFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-28-18-8-12(4-6-22-18)14-9-23-20(27-11-25-26-19(14)27)24-10-15-13-5-7-29-17(13)3-2-16(15)21/h2-4,6,8-9,11H,5,7,10H2,1H3,(H,23,24).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 392.39 g/mol, XLogP of 2.88, 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-(2-methoxy-4-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 121432900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).