4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine

C18H13ClFN5O2S — CID 42807583

IUPAC4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCS(=O)(=O)c1nc(-c2cccc(Cl)c2)c2c(N)n(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C18H13ClFN5O2S/c1-28(26,27)18-22-15(10-3-2-4-11(19)9-10)14-16(21)25(24-17(14)23-18)13-7-5-12(20)6-8-13/h2-9H,21H2,1H3
InChIKeyWOKASGQHYBOFIC-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.26
Rot. Bonds3

About 4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine

4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42807583) has the molecular formula C18H13ClFN5O2S and a molecular weight of 417.85 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42807583
Molecular FormulaC18H13ClFN5O2S
Molecular Weight417.85 g/mol
Exact Mass417.05
IUPAC Name4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCS(=O)(=O)c1nc(-c2cccc(Cl)c2)c2c(N)n(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C18H13ClFN5O2S/c1-28(26,27)18-22-15(10-3-2-4-11(19)9-10)14-16(21)25(24-17(14)23-18)13-7-5-12(20)6-8-13/h2-9H,21H2,1H3
InChIKeyWOKASGQHYBOFIC-UHFFFAOYSA-N
XLogP3.26
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-chlorophenyl)-2-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667385
4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667376
2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667335
4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807564
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668645
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668860
4-(3-chlorophenyl)-2-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668656
4-(3-chlorophenyl)-2-(4-methoxyphenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668636
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668863
2-(3-fluorophenyl)-4-(4-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807960
6-N-benzyl-2,4-bis(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807953
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807541

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42807583) is 4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine is CS(=O)(=O)c1nc(-c2cccc(Cl)c2)c2c(N)n(-c3ccc(F)cc3)nc2n1.
What is the InChIKey of 4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is WOKASGQHYBOFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O2S/c1-28(26,27)18-22-15(10-3-2-4-11(19)9-10)14-16(21)25(24-17(14)23-18)13-7-5-12(20)6-8-13/h2-9H,21H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 417.85 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42807583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).