9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine

C25H25N7O2 — CID 57328323

IUPAC9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine
SMILESCCOC(OCC)c1nnn(-c2ccccc2)c1-c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C25H25N7O2/c1-3-33-25(34-4-2)22-23(32(30-29-22)19-13-9-6-10-14-19)20-21-24(27-16-26-20)31(17-28-21)15-18-11-7-5-8-12-18/h5-14,16-17,25H,3-4,15H2,1-2H3
InChIKeyUDJWYVGUOJCSTG-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.19
Rot. Bonds9

About 9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine

9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine (PubChem CID 57328323) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine.

Molecular Properties

Compound Name9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine
PubChem CID57328323
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine
SMILESCCOC(OCC)c1nnn(-c2ccccc2)c1-c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C25H25N7O2/c1-3-33-25(34-4-2)22-23(32(30-29-22)19-13-9-6-10-14-19)20-21-24(27-16-26-20)31(17-28-21)15-18-11-7-5-8-12-18/h5-14,16-17,25H,3-4,15H2,1-2H3
InChIKeyUDJWYVGUOJCSTG-UHFFFAOYSA-N
XLogP4.19
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-6-[4-(diethoxymethyl)-1H-pyrazol-5-yl]purine
CID 57328253
9-benzyl-6-(2,3,4,5-tetraethyl-6-phenylphenyl)purine
CID 11248509
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
9-benzyl-6-isocyanopurine
CID 18683091
1-(9-benzylpurin-6-yl)naphthalen-2-ol
CID 135912215
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
11-benzyl-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523881
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
2-(9-benzylpurin-6-yl)-3-phenylbenzamide
CID 122531264
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine?
The IUPAC name of 9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine (CID 57328323) is 9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine.
What is the SMILES notation for 9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine?
The canonical SMILES for 9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine is CCOC(OCC)c1nnn(-c2ccccc2)c1-c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine?
The InChIKey is UDJWYVGUOJCSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-3-33-25(34-4-2)22-23(32(30-29-22)19-13-9-6-10-14-19)20-21-24(27-16-26-20)31(17-28-21)15-18-11-7-5-8-12-18/h5-14,16-17,25H,3-4,15H2,1-2H3.
What are the key properties of 9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine?
9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine has a molecular weight of 455.52 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[5-(diethoxymethyl)-3-phenyltriazol-4-yl]purine is sourced from PubChem (CID 57328323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).