6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C12H16N8OS — CID 56905663

IUPAC6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCc1nc(NCCSc2cn[nH]n2)c2cnn(C)c2n1
InChIInChI=1S/C12H16N8OS/c1-20-12-8(5-15-20)11(16-9(17-12)7-21-2)13-3-4-22-10-6-14-19-18-10/h5-6H,3-4,7H2,1-2H3,(H,13,16,17)(H,14,18,19)
InChIKeyCMKVLCVQUIBIEI-UHFFFAOYSA-N
MW320.38 g/mol
LogP0.83
Rot. Bonds7

About 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56905663) has the molecular formula C12H16N8OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56905663
Molecular FormulaC12H16N8OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCc1nc(NCCSc2cn[nH]n2)c2cnn(C)c2n1
InChIInChI=1S/C12H16N8OS/c1-20-12-8(5-15-20)11(16-9(17-12)7-21-2)13-3-4-22-10-6-14-19-18-10/h5-6H,3-4,7H2,1-2H3,(H,13,16,17)(H,14,18,19)
InChIKeyCMKVLCVQUIBIEI-UHFFFAOYSA-N
XLogP0.83
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

1-methyl-6-pyridin-3-yl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 56910147
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56901129
ethyl 2-[[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]acetate
CID 56885001
6-(methoxymethyl)-1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 56902916
N-ethyl-1-methyl-6-(propoxymethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63221381
6-(cyclopropylmethoxymethyl)-1-methyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63221107
1-methyl-6-(pentylsulfanylmethyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 107756434
1,6-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72877661
5-ethyl-2-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrimidin-4-amine
CID 50955751
6-(2,2-difluoroethoxymethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 82006493
[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methanol
CID 63221291
6-(1-ethoxypropan-2-yloxymethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 103490256

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 56905663) is 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is COCc1nc(NCCSc2cn[nH]n2)c2cnn(C)c2n1.
What is the InChIKey of 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CMKVLCVQUIBIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8OS/c1-20-12-8(5-15-20)11(16-9(17-12)7-21-2)13-3-4-22-10-6-14-19-18-10/h5-6H,3-4,7H2,1-2H3,(H,13,16,17)(H,14,18,19).
What are the key properties of 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 320.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-1-methyl-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56905663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).