6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C20H19ClN6O2S — CID 167862158

IUPAC6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(N)nc(NC(c3ccc(Cl)cc3)c3cccc(S(C)(=O)=O)c3)nc21
InChIInChI=1S/C20H19ClN6O2S/c1-27-19-16(11-23-27)18(22)25-20(26-19)24-17(12-6-8-14(21)9-7-12)13-4-3-5-15(10-13)30(2,28)29/h3-11,17H,1-2H3,(H3,22,24,25,26)
InChIKeyIALCXFWHAGGFHN-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.20
Rot. Bonds5

About 6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 167862158) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is 6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID167862158
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC Name6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(N)nc(NC(c3ccc(Cl)cc3)c3cccc(S(C)(=O)=O)c3)nc21
InChIInChI=1S/C20H19ClN6O2S/c1-27-19-16(11-23-27)18(22)25-20(26-19)24-17(12-6-8-14(21)9-7-12)13-4-3-5-15(10-13)30(2,28)29/h3-11,17H,1-2H3,(H3,22,24,25,26)
InChIKeyIALCXFWHAGGFHN-UHFFFAOYSA-N
XLogP3.20
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-[(2,5-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 167956473
N-[(3,4-difluorophenyl)-(3-methylsulfonylphenyl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 133325794
N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 133484644
6-N-(2,2-diphenylethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 86804856
3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-1-phenylbutan-1-ol
CID 166231918
6-N-[(1R)-1-(2,4-difluorophenyl)propyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 125139178
[(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methyl]hydrazine
CID 105301936
(4-chlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61101064
6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63221154
1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 124628425
N-[(4-methylphenyl)-(3-methylsulfonylphenyl)methyl]-5-phenyl-1,2,4-oxadiazol-3-amine
CID 133483660
(2S)-2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-4-methylpentanoic acid
CID 122050089

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 167862158) is 6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1ncc2c(N)nc(NC(c3ccc(Cl)cc3)c3cccc(S(C)(=O)=O)c3)nc21.
What is the InChIKey of 6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is IALCXFWHAGGFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c1-27-19-16(11-23-27)18(22)25-20(26-19)24-17(12-6-8-14(21)9-7-12)13-4-3-5-15(10-13)30(2,28)29/h3-11,17H,1-2H3,(H3,22,24,25,26).
What are the key properties of 6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 442.93 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-chlorophenyl)-(3-methylsulfonylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 167862158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).