3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C17H21ClN6OS — CID 71514501

IUPAC3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCS(=O)c1ccc(-c2nn([C@@H]3CCCNC3)c3ncnc(N)c23)cc1.Cl
InChIInChI=1S/C17H20N6OS.ClH/c1-25(24)13-6-4-11(5-7-13)15-14-16(18)20-10-21-17(14)23(22-15)12-3-2-8-19-9-12;/h4-7,10,12,19H,2-3,8-9H2,1H3,(H2,18,20,21);1H/t12-,25?;/m1./s1
InChIKeyLZONZBYYECQOAE-DOQUUTIZSA-N
MW392.92 g/mol
LogP2.16
Rot. Bonds3

About 3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 71514501) has the molecular formula C17H21ClN6OS and a molecular weight of 392.92 g/mol. Its IUPAC name is 3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID71514501
Molecular FormulaC17H21ClN6OS
Molecular Weight392.92 g/mol
Exact Mass392.12
IUPAC Name3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCS(=O)c1ccc(-c2nn([C@@H]3CCCNC3)c3ncnc(N)c23)cc1.Cl
InChIInChI=1S/C17H20N6OS.ClH/c1-25(24)13-6-4-11(5-7-13)15-14-16(18)20-10-21-17(14)23(22-15)12-3-2-8-19-9-12;/h4-7,10,12,19H,2-3,8-9H2,1H3,(H2,18,20,21);1H/t12-,25?;/m1./s1
InChIKeyLZONZBYYECQOAE-DOQUUTIZSA-N
XLogP2.16
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.92
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514022
3-(6-methoxy-3-pyridinyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514262
3-bromo-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 126509833
tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513802
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 71514253
3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58506790
3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
CID 71512455
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 118579177
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzamide
CID 118579328
3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266
N-[4-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-(4-cyano-2-pyridinyl)-2,2,2-trifluoroacetamide
CID 118692310

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 71514501) is 3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is CS(=O)c1ccc(-c2nn([C@@H]3CCCNC3)c3ncnc(N)c23)cc1.Cl.
What is the InChIKey of 3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is LZONZBYYECQOAE-DOQUUTIZSA-N. The full InChI is InChI=1S/C17H20N6OS.ClH/c1-25(24)13-6-4-11(5-7-13)15-14-16(18)20-10-21-17(14)23(22-15)12-3-2-8-19-9-12;/h4-7,10,12,19H,2-3,8-9H2,1H3,(H2,18,20,21);1H/t12-,25?;/m1./s1.
What are the key properties of 3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 392.92 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfinylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 71514501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).