N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride

C19H25ClN6O2S — CID 172599798

IUPACN-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
SMILESCS(=O)(=O)c1ccc(-n2ncc3cnc(NCC4CCC(N)CC4)nc32)cc1.Cl
InChIInChI=1S/C19H24N6O2S.ClH/c1-28(26,27)17-8-6-16(7-9-17)25-18-14(12-23-25)11-22-19(24-18)21-10-13-2-4-15(20)5-3-13;/h6-9,11-13,15H,2-5,10,20H2,1H3,(H,21,22,24);1H
InChIKeyJWGMREAICUIRPG-UHFFFAOYSA-N
MW436.97 g/mol
LogP2.57
Rot. Bonds5

About N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride

N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride (PubChem CID 172599798) has the molecular formula C19H25ClN6O2S and a molecular weight of 436.97 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
PubChem CID172599798
Molecular FormulaC19H25ClN6O2S
Molecular Weight436.97 g/mol
Exact Mass436.14
IUPAC NameN-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
SMILESCS(=O)(=O)c1ccc(-n2ncc3cnc(NCC4CCC(N)CC4)nc32)cc1.Cl
InChIInChI=1S/C19H24N6O2S.ClH/c1-28(26,27)17-8-6-16(7-9-17)25-18-14(12-23-25)11-22-19(24-18)21-10-13-2-4-15(20)5-3-13;/h6-9,11-13,15H,2-5,10,20H2,1H3,(H,21,22,24);1H
InChIKeyJWGMREAICUIRPG-UHFFFAOYSA-N
XLogP2.57
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride (CID 172599798) is N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride is CS(=O)(=O)c1ccc(-n2ncc3cnc(NCC4CCC(N)CC4)nc32)cc1.Cl.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
The InChIKey is JWGMREAICUIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S.ClH/c1-28(26,27)17-8-6-16(7-9-17)25-18-14(12-23-25)11-22-19(24-18)21-10-13-2-4-15(20)5-3-13;/h6-9,11-13,15H,2-5,10,20H2,1H3,(H,21,22,24);1H.
What are the key properties of N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride?
N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride has a molecular weight of 436.97 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminocyclohexyl)methyl]-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride is sourced from PubChem (CID 172599798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).