5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C21H18FN5O2 — CID 147504502

IUPAC5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCOc1ccc(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C21H18FN5O2/c1-28-20-7-2-13(10-24-20)16-11-23-19(27-12-25-26-21(16)27)6-3-14-15-8-9-29-18(15)5-4-17(14)22/h2,4-5,7,10-12H,3,6,8-9H2,1H3
InChIKeyFIBKARFBQCDCHX-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.05
Rot. Bonds5

About 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 147504502) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID147504502
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCOc1ccc(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIInChI=1S/C21H18FN5O2/c1-28-20-7-2-13(10-24-20)16-11-23-19(27-12-25-26-21(16)27)6-3-14-15-8-9-29-18(15)5-4-17(14)22/h2,4-5,7,10-12H,3,6,8-9H2,1H3
InChIKeyFIBKARFBQCDCHX-UHFFFAOYSA-N
XLogP3.05
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine with MolForge

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Related Compounds

Dorsomorphin
CID 11524144
Mak-683
CID 121412508
4-[2-[4-(3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329447
4-[2-[4-(3-Pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329453
Methyl substituted pyrazole, 27
CID 23648674
3-(6-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine
CID 5329452
6-(4-Methoxyphenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 5329457
6-(4-Methoxyphenyl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine
CID 5329458
Methyl substituted pyrazole, 28
CID 23648676
US9580437, Example 11
CID 121432925
3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 147504502) is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine is COc1ccc(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)cn1.
What is the InChIKey of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is FIBKARFBQCDCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-28-20-7-2-13(10-24-20)16-11-23-19(27-12-25-26-21(16)27)6-3-14-15-8-9-29-18(15)5-4-17(14)22/h2,4-5,7,10-12H,3,6,8-9H2,1H3.
What are the key properties of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 391.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(6-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 147504502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).