2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H16N6S — CID 146268724

IUPAC2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)cc1C
InChIInChI=1S/C17H16N6S/c1-10-3-4-12(7-11(10)2)8-23-9-13-15(18)19-17(20-16(13)21-23)14-5-6-24-22-14/h3-7,9H,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyBGSVXTPYQKAZLL-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.20
Rot. Bonds3

About 2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146268724) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146268724
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)cc1C
InChIInChI=1S/C17H16N6S/c1-10-3-4-12(7-11(10)2)8-23-9-13-15(18)19-17(20-16(13)21-23)14-5-6-24-22-14/h3-7,9H,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyBGSVXTPYQKAZLL-UHFFFAOYSA-N
XLogP3.20
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Adenosine receptor antagonist 3
CID 146268692
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4-[4-[(3-Methyl-2-thienyl)-(o-tolyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
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1-isopropyl-3-(isoquinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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1-isopropyl-3-(isoquinolin-7-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905217
N-(3,5-dimethylphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
CID 56668912
3-Pentan-3-yl-7-[(2,4,6-trimethylphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 56670271
N'-[3-(1-benzothiophen-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
CID 72545997
4-(Azetidin-1-yl)-3-[5-(2,4-dimethylphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 90006014
3-[5-(4-cyclopropyl-2-methylphenyl)-1-methylpyrazol-4-yl]-N,N,1-trimethylpyrazolo[5,4-d]pyrimidin-4-amine
CID 90654189
US11786528, Example 17
CID 146268690
US11786528, Example 19
CID 146268693

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 146268724) is 2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(Cn2cc3c(N)nc(-c4ccsn4)nc3n2)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BGSVXTPYQKAZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S/c1-10-3-4-12(7-11(10)2)8-23-9-13-15(18)19-17(20-16(13)21-23)14-5-6-24-22-14/h3-7,9H,8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 336.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-6-(1,2-thiazol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146268724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).