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

C24H22N8O3 — CID 66824696

IUPAC5-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
SMILESCOc1ccc(-c2ccn(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)c2)cc1
InChIInChI=1S/C24H22N8O3/c1-29-19-21(27-23(25)32-22(19)26-20(28-32)18-4-3-13-35-18)31(24(29)33)12-11-30-10-9-16(14-30)15-5-7-17(34-2)8-6-15/h3-10,13-14H,11-12H2,1-2H3,(H2,25,27)
InChIKeyKBDKECQCFUSKTC-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.80
Rot. Bonds6

About 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

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 (PubChem CID 66824696) has the molecular formula C24H22N8O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID66824696
Molecular FormulaC24H22N8O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name5-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
SMILESCOc1ccc(-c2ccn(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)c2)cc1
InChIInChI=1S/C24H22N8O3/c1-29-19-21(27-23(25)32-22(19)26-20(28-32)18-4-3-13-35-18)31(24(29)33)12-11-30-10-9-16(14-30)15-5-7-17(34-2)8-6-15/h3-10,13-14H,11-12H2,1-2H3,(H2,25,27)
InChIKeyKBDKECQCFUSKTC-UHFFFAOYSA-N
XLogP2.80
TPSA123.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2ccn(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)c2)cc1.
What is the InChIKey of 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?
The InChIKey is KBDKECQCFUSKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3/c1-29-19-21(27-23(25)32-22(19)26-20(28-32)18-4-3-13-35-18)31(24(29)33)12-11-30-10-9-16(14-30)15-5-7-17(34-2)8-6-15/h3-10,13-14H,11-12H2,1-2H3,(H2,25,27).
What are the key properties of 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?
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 has a molecular weight of 470.49 g/mol, XLogP of 2.80, 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-[3-(4-methoxyphenyl)pyrrol-1-yl]ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 66824696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).