3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine

C18H22N6O — CID 139295787

IUPAC3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESNc1ncnc2c1nnn2C1CCCC(COCc2ccccc2)C1
InChIInChI=1S/C18H22N6O/c19-17-16-18(21-12-20-17)24(23-22-16)15-8-4-7-14(9-15)11-25-10-13-5-2-1-3-6-13/h1-3,5-6,12,14-15H,4,7-11H2,(H2,19,20,21)
InChIKeyNRUBWVNDWCVCGG-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.75
Rot. Bonds5

About 3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine

3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 139295787) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID139295787
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESNc1ncnc2c1nnn2C1CCCC(COCc2ccccc2)C1
InChIInChI=1S/C18H22N6O/c19-17-16-18(21-12-20-17)24(23-22-16)15-8-4-7-14(9-15)11-25-10-13-5-2-1-3-6-13/h1-3,5-6,12,14-15H,4,7-11H2,(H2,19,20,21)
InChIKeyNRUBWVNDWCVCGG-UHFFFAOYSA-N
XLogP2.75
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
CID 139295533
3-(3-ethylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
CID 139296107
3-(3-methylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
CID 138684267
3-cyclohexyltriazolo[4,5-d]pyrimidin-7-amine
CID 90792997
3-(phenylmethoxymethyl)cyclohexane-1-carbothioamide
CID 166694250
N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
CID 138684301
cis-(1R,3S)-3-(phenylmethoxymethyl)cyclopentan-1-amine
CID 86659751
1-(cyclobutylmethoxymethyl)-4-phenylmethoxybenzene
CID 125465491
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680

Frequently Asked Questions

What is the IUPAC name of 3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine (CID 139295787) is 3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine is Nc1ncnc2c1nnn2C1CCCC(COCc2ccccc2)C1.
What is the InChIKey of 3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is NRUBWVNDWCVCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c19-17-16-18(21-12-20-17)24(23-22-16)15-8-4-7-14(9-15)11-25-10-13-5-2-1-3-6-13/h1-3,5-6,12,14-15H,4,7-11H2,(H2,19,20,21).
What are the key properties of 3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine?
3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 338.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(phenylmethoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 139295787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).