5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C20H19N7O3 — CID 56944635

IUPAC5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCOc1ccc(CCn2c(=O)n(C)c3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C20H19N7O3/c1-25-15-17(26(20(25)28)10-9-12-5-7-13(29-2)8-6-12)23-19(21)27-18(15)22-16(24-27)14-4-3-11-30-14/h3-8,11H,9-10H2,1-2H3,(H2,21,23)
InChIKeyKSDYHCPWKBBGFB-UHFFFAOYSA-N
MW405.42 g/mol
LogP1.87
Rot. Bonds5

About 5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56944635) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56944635
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCOc1ccc(CCn2c(=O)n(C)c3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C20H19N7O3/c1-25-15-17(26(20(25)28)10-9-12-5-7-13(29-2)8-6-12)23-19(21)27-18(15)22-16(24-27)14-4-3-11-30-14/h3-8,11H,9-10H2,1-2H3,(H2,21,23)
InChIKeyKSDYHCPWKBBGFB-UHFFFAOYSA-N
XLogP1.87
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56944635) is 5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is COc1ccc(CCn2c(=O)n(C)c3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of 5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is KSDYHCPWKBBGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-25-15-17(26(20(25)28)10-9-12-5-7-13(29-2)8-6-12)23-19(21)27-18(15)22-16(24-27)14-4-3-11-30-14/h3-8,11H,9-10H2,1-2H3,(H2,21,23).
What are the key properties of 5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 405.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56944635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).