3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine

C21H22N6O2 — CID 23724425

IUPAC3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C21H22N6O2/c1-28-17-9-8-15(12-18(17)29-2)10-11-22-20-19-21(24-14-23-20)27(26-25-19)13-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,23,24)
InChIKeyQHAPTTOJHBYJJH-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.94
Rot. Bonds8

About 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 23724425) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID23724425
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C21H22N6O2/c1-28-17-9-8-15(12-18(17)29-2)10-11-22-20-19-21(24-14-23-20)27(26-25-19)13-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,23,24)
InChIKeyQHAPTTOJHBYJJH-UHFFFAOYSA-N
XLogP2.94
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine (CID 23724425) is 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine is COc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1OC.
What is the InChIKey of 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is QHAPTTOJHBYJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-28-17-9-8-15(12-18(17)29-2)10-11-22-20-19-21(24-14-23-20)27(26-25-19)13-16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,23,24).
What are the key properties of 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 390.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 23724425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).