1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C12H16N8S — CID 72877661

IUPAC1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NCCSc2nncn2C)c2cnn(C)c2n1
InChIInChI=1S/C12H16N8S/c1-8-16-10(9-6-15-20(3)11(9)17-8)13-4-5-21-12-18-14-7-19(12)2/h6-7H,4-5H2,1-3H3,(H,13,16,17)
InChIKeyCJGLPWHKLHKQHX-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.00
Rot. Bonds5

About 1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72877661) has the molecular formula C12H16N8S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72877661
Molecular FormulaC12H16N8S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc(NCCSc2nncn2C)c2cnn(C)c2n1
InChIInChI=1S/C12H16N8S/c1-8-16-10(9-6-15-20(3)11(9)17-8)13-4-5-21-12-18-14-7-19(12)2/h6-7H,4-5H2,1-3H3,(H,13,16,17)
InChIKeyCJGLPWHKLHKQHX-UHFFFAOYSA-N
XLogP1.00
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72889142
N-(3,3-dichloroprop-2-enyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 138019388
1,6-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166185839
4-bromo-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 62577652
5-ethyl-6-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 50973073
(2S)-1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methoxypropan-2-ol
CID 95729205
6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 56905663
(1R)-N'-(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 95724905
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56903299
4-[[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6-methyl-1H-pyridin-2-one
CID 138023130
N-ethyl-6-methyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 80726784
N,1-diethyl-6-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 80726603

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72877661) is 1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1nc(NCCSc2nncn2C)c2cnn(C)c2n1.
What is the InChIKey of 1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CJGLPWHKLHKQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8S/c1-8-16-10(9-6-15-20(3)11(9)17-8)13-4-5-21-12-18-14-7-19(12)2/h6-7H,4-5H2,1-3H3,(H,13,16,17).
What are the key properties of 1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 304.38 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72877661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).