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

C20H19FN4OS — CID 157108777

IUPAC8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESFc1ccc2c(c1CCc1ncc(C3=CCSCC3)c3nncn13)CCO2
InChIInChI=1S/C20H19FN4OS/c21-17-2-3-18-15(5-8-26-18)14(17)1-4-19-22-11-16(13-6-9-27-10-7-13)20-24-23-12-25(19)20/h2-3,6,11-12H,1,4-5,7-10H2
InChIKeyHYLCJZIYZCEXHT-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.50
Rot. Bonds4

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

8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 157108777) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID157108777
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESFc1ccc2c(c1CCc1ncc(C3=CCSCC3)c3nncn13)CCO2
InChIInChI=1S/C20H19FN4OS/c21-17-2-3-18-15(5-8-26-18)14(17)1-4-19-22-11-16(13-6-9-27-10-7-13)20-24-23-12-25(19)20/h2-3,6,11-12H,1,4-5,7-10H2
InChIKeyHYLCJZIYZCEXHT-UHFFFAOYSA-N
XLogP3.50
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Mak-683
CID 121412508
1-(2-{4-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)piperidine
CID 5329450
4-(2-{3-[3-(Thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}ethyl)morpholine
CID 5329448
US9580437, Example 11
CID 121432925
Dimethyl(3-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}propyl)amine
CID 5329449
US9580437, Example 12
CID 121433042
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-8-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 168268908
8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 168271957
7-[(R)-2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-[1,2,4]-triazolo[1,5-a]pyrimidine
CID 46842838
US9580437, Example 44
CID 121412518
US9580437, Example 16
CID 121432827
US9580437, Example 17
CID 121432828

Frequently Asked Questions

What is the IUPAC name of 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 157108777) is 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is Fc1ccc2c(c1CCc1ncc(C3=CCSCC3)c3nncn13)CCO2.
What is the InChIKey of 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is HYLCJZIYZCEXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-17-2-3-18-15(5-8-26-18)14(17)1-4-19-22-11-16(13-6-9-27-10-7-13)20-24-23-12-25(19)20/h2-3,6,11-12H,1,4-5,7-10H2.
What are the key properties of 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 382.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,6-dihydro-2H-thiopyran-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 157108777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).