1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

C13H13N5OS — CID 172599837

IUPAC1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1ncc2cnc(Nc3ccc(S(C)=O)cc3)nc21
InChIInChI=1S/C13H13N5OS/c1-18-12-9(8-15-18)7-14-13(17-12)16-10-3-5-11(6-4-10)20(2)19/h3-8H,1-2H3,(H,14,16,17)
InChIKeyZWKCHJDWBFKXRM-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.84
Rot. Bonds3

About 1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 172599837) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID172599837
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1ncc2cnc(Nc3ccc(S(C)=O)cc3)nc21
InChIInChI=1S/C13H13N5OS/c1-18-12-9(8-15-18)7-14-13(17-12)16-10-3-5-11(6-4-10)20(2)19/h3-8H,1-2H3,(H,14,16,17)
InChIKeyZWKCHJDWBFKXRM-UHFFFAOYSA-N
XLogP1.84
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydroisoindol-1-one
CID 171729566
6-(2,6-dichlorophenyl)-8-methyl-2-(4-methylsulfinylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 122652720
3-[2-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]propanamide
CID 68756493
N-[4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylsulfonylmethanesulfonamide
CID 59419390
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25000971
N-(5-bromopyrimidin-2-yl)-1-methylindazol-5-amine
CID 152552554
6-bromo-1-methylpyrazolo[3,4-d]pyrimidine
CID 82394293
1-(4-methoxyphenyl)-N-(4-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 24957876
1-(1-ethylindol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 171729602
1-cycloheptyl-6-[4-(dimethylsulfamoylamino)anilino]pyrazolo[3,4-d]pyrimidine
CID 24958986
4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate
CID 165172599
4-[[5-methyl-4-[(1-methylindazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047282

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 172599837) is 1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is Cn1ncc2cnc(Nc3ccc(S(C)=O)cc3)nc21.
What is the InChIKey of 1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is ZWKCHJDWBFKXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-18-12-9(8-15-18)7-14-13(17-12)16-10-3-5-11(6-4-10)20(2)19/h3-8H,1-2H3,(H,14,16,17).
What are the key properties of 1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 287.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 172599837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).