5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one

C20H21N7O4 — CID 86696640

IUPAC5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one
SMILESCOc1ccc(CN2C(=O)N(C)N3C4=C(c5ccco5)N=CN(N)C4=NC23)cc1OC
InChIInChI=1S/C20H21N7O4/c1-24-20(28)25(10-12-6-7-13(29-2)15(9-12)30-3)19-23-18-17(27(19)24)16(22-11-26(18)21)14-5-4-8-31-14/h4-9,11,19H,10,21H2,1-3H3
InChIKeyBIYOUJPRFUQJNU-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.66
Rot. Bonds5

About 5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one

5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one (PubChem CID 86696640) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one.

Molecular Properties

Compound Name5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one
PubChem CID86696640
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one
SMILESCOc1ccc(CN2C(=O)N(C)N3C4=C(c5ccco5)N=CN(N)C4=NC23)cc1OC
InChIInChI=1S/C20H21N7O4/c1-24-20(28)25(10-12-6-7-13(29-2)15(9-12)30-3)19-23-18-17(27(19)24)16(22-11-26(18)21)14-5-4-8-31-14/h4-9,11,19H,10,21H2,1-3H3
InChIKeyBIYOUJPRFUQJNU-UHFFFAOYSA-N
XLogP1.66
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one?
The IUPAC name of 5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one (CID 86696640) is 5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one.
What is the SMILES notation for 5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one?
The canonical SMILES for 5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one is COc1ccc(CN2C(=O)N(C)N3C4=C(c5ccco5)N=CN(N)C4=NC23)cc1OC.
What is the InChIKey of 5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one?
The InChIKey is BIYOUJPRFUQJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-24-20(28)25(10-12-6-7-13(29-2)15(9-12)30-3)19-23-18-17(27(19)24)16(22-11-26(18)21)14-5-4-8-31-14/h4-9,11,19H,10,21H2,1-3H3.
What are the key properties of 5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one?
5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one has a molecular weight of 423.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3,4-dimethoxyphenyl)methyl]-8-(furan-2-yl)-1-methyl-3aH-purino[7,8-b][1,2,4]triazol-2-one is sourced from PubChem (CID 86696640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).