5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C25H26N8O3 — CID 56944543

IUPAC5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCOc1ccc(C2=CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C25H26N8O3/c1-30-20-22(28-24(26)33-23(20)27-21(29-33)19-4-3-15-36-19)32(25(30)34)14-13-31-11-9-17(10-12-31)16-5-7-18(35-2)8-6-16/h3-9,15H,10-14H2,1-2H3,(H2,26,28)
InChIKeyBURPJYINFMGABM-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.42
Rot. Bonds6

About 5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56944543) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]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-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56944543
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCOc1ccc(C2=CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C25H26N8O3/c1-30-20-22(28-24(26)33-23(20)27-21(29-33)19-4-3-15-36-19)32(25(30)34)14-13-31-11-9-17(10-12-31)16-5-7-18(35-2)8-6-16/h3-9,15H,10-14H2,1-2H3,(H2,26,28)
InChIKeyBURPJYINFMGABM-UHFFFAOYSA-N
XLogP2.42
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one with MolForge

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Related Compounds

5-amino-8-(furan-2-yl)-3-[2-[3-(4-methoxyphenyl)pyrrol-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 66824696
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
5-amino-8-(furan-2-yl)-3-[2-[4-[[4-(2-methoxyethoxy)phenyl]methyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56944162
5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56944062
5-amino-3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56944262
5-amino-8-(furan-2-yl)-3-[2-[4-[3-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56944261
4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]benzenesulfonamide
CID 146468289
5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(4-methylsulfinylphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
CID 146467313
5-amino-3-[2-[4-[2-fluoro-4-(2-methylsulfonylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 146468067
4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
CID 146467244
4-[4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
CID 146468414
5-amino-3-[2-[4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 146467997

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]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-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56944543) is 5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]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-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]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-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is COc1ccc(C2=CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.
What is the InChIKey of 5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is BURPJYINFMGABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-30-20-22(28-24(26)33-23(20)27-21(29-33)19-4-3-15-36-19)32(25(30)34)14-13-31-11-9-17(10-12-31)16-5-7-18(35-2)8-6-16/h3-9,15H,10-14H2,1-2H3,(H2,26,28).
What are the key properties of 5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 486.54 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(furan-2-yl)-3-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56944543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).