3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine

C25H22N6O — CID 158528573

IUPAC3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccc(Cn2nnc3c(Nc4cccc(OCc5ccccc5)c4)ncnc32)cc1
InChIInChI=1S/C25H22N6O/c1-18-10-12-19(13-11-18)15-31-25-23(29-30-31)24(26-17-27-25)28-21-8-5-9-22(14-21)32-16-20-6-3-2-4-7-20/h2-14,17H,15-16H2,1H3,(H,26,27,28)
InChIKeyHNBVPLQYOGPPHI-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.90
Rot. Bonds7

About 3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine

3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 158528573) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID158528573
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccc(Cn2nnc3c(Nc4cccc(OCc5ccccc5)c4)ncnc32)cc1
InChIInChI=1S/C25H22N6O/c1-18-10-12-19(13-11-18)15-31-25-23(29-30-31)24(26-17-27-25)28-21-8-5-9-22(14-21)32-16-20-6-3-2-4-7-20/h2-14,17H,15-16H2,1H3,(H,26,27,28)
InChIKeyHNBVPLQYOGPPHI-UHFFFAOYSA-N
XLogP4.90
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-N-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 7584473
3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3228212
N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
CID 10758894
6-bromo-N-(3-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 90989523
4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine
CID 7584537
1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol
CID 3230765
3-ethyl-N-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 7584464
[3-[(4-methylphenyl)methoxy]phenyl]hydrazine
CID 82081357
3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine
CID 4677502
3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine
CID 10833209
2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide
CID 167952127
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine (CID 158528573) is 3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine is Cc1ccc(Cn2nnc3c(Nc4cccc(OCc5ccccc5)c4)ncnc32)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is HNBVPLQYOGPPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-18-10-12-19(13-11-18)15-31-25-23(29-30-31)24(26-17-27-25)28-21-8-5-9-22(14-21)32-16-20-6-3-2-4-7-20/h2-14,17H,15-16H2,1H3,(H,26,27,28).
What are the key properties of 3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine?
3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 422.49 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 158528573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).