N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C17H19N5OS — CID 172599842

IUPACN-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCSc1ccc(Nc2ncc3cn(C4CCOCC4)nc3n2)cc1
InChIInChI=1S/C17H19N5OS/c1-24-15-4-2-13(3-5-15)19-17-18-10-12-11-22(21-16(12)20-17)14-6-8-23-9-7-14/h2-5,10-11,14H,6-9H2,1H3,(H,19,20,21)
InChIKeyXFIYWAASEIMBTG-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.64
Rot. Bonds4

About N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 172599842) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID172599842
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC NameN-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCSc1ccc(Nc2ncc3cn(C4CCOCC4)nc3n2)cc1
InChIInChI=1S/C17H19N5OS/c1-24-15-4-2-13(3-5-15)19-17-18-10-12-11-22(21-16(12)20-17)14-6-8-23-9-7-14/h2-5,10-11,14H,6-9H2,1H3,(H,19,20,21)
InChIKeyXFIYWAASEIMBTG-UHFFFAOYSA-N
XLogP3.64
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyclopentylpyrazolo[3,4-d]pyrimidin-6-yl)-N',N'-dimethylethane-1,2-diamine
CID 141189524
1-(4-methoxyphenyl)-N-(4-methylsulfanylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 24957876
4-(6-chloro-3-pyridinyl)-5-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203798
5-ethyl-4-(2-fluoro-4-pyridinyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203641
ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168982679
5-chloro-7-methyl-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 163700363
N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686665
N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 141441950
5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 59683156
N,N-diethyl-4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 16665956
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
CID 16665251

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 172599842) is N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is CSc1ccc(Nc2ncc3cn(C4CCOCC4)nc3n2)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is XFIYWAASEIMBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-24-15-4-2-13(3-5-15)19-17-18-10-12-11-22(21-16(12)20-17)14-6-8-23-9-7-14/h2-5,10-11,14H,6-9H2,1H3,(H,19,20,21).
What are the key properties of N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 341.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-2-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 172599842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).