1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C17H18N6O2 — CID 138516183

IUPAC1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C17H18N6O2/c1-12(24)22-6-4-13(5-7-22)15-10-19-17(23-11-20-21-16(15)23)18-9-14-3-2-8-25-14/h2-4,8,10-11H,5-7,9H2,1H3,(H,18,19)
InChIKeyWZHRHBHKZPCUTK-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.97
Rot. Bonds4

About 1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 138516183) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID138516183
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1
InChIInChI=1S/C17H18N6O2/c1-12(24)22-6-4-13(5-7-22)15-10-19-17(23-11-20-21-16(15)23)18-9-14-3-2-8-25-14/h2-4,8,10-11H,5-7,9H2,1H3,(H,18,19)
InChIKeyWZHRHBHKZPCUTK-UHFFFAOYSA-N
XLogP1.97
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 138516183) is 1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2cnc(NCc3ccco3)n3cnnc23)CC1.
What is the InChIKey of 1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is WZHRHBHKZPCUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-12(24)22-6-4-13(5-7-22)15-10-19-17(23-11-20-21-16(15)23)18-9-14-3-2-8-25-14/h2-4,8,10-11H,5-7,9H2,1H3,(H,18,19).
What are the key properties of 1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 338.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 138516183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).