4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine

C19H14ClN5O4S — CID 42667376

IUPAC4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)c2c(N)n(-c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C19H14ClN5O4S/c1-30(26,27)19-22-16(10-2-7-13-14(8-10)29-9-28-13)15-17(21)25(24-18(15)23-19)12-5-3-11(20)4-6-12/h2-8H,9,21H2,1H3
InChIKeyDBPDJYIIYWZPSC-UHFFFAOYSA-N
MW443.87 g/mol
LogP2.85
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine

4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667376) has the molecular formula C19H14ClN5O4S and a molecular weight of 443.87 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667376
Molecular FormulaC19H14ClN5O4S
Molecular Weight443.87 g/mol
Exact Mass443.05
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)c2c(N)n(-c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C19H14ClN5O4S/c1-30(26,27)19-22-16(10-2-7-13-14(8-10)29-9-28-13)15-17(21)25(24-18(15)23-19)12-5-3-11(20)4-6-12/h2-8H,9,21H2,1H3
InChIKeyDBPDJYIIYWZPSC-UHFFFAOYSA-N
XLogP2.85
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669152
4-(3-chlorophenyl)-2-(4-fluorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807583
[4-[3-amino-4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42669150
2-(4-chlorophenyl)-4-(2-methoxyphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667335
4-(3-chlorophenyl)-2-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667385
4-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807564
4-(1,3-benzodioxol-5-yl)-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808410
4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669156
6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807989
4-(4-chlorophenyl)-6-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808018
N-(1,3-benzodioxol-5-yl)-4-chloro-N-methylbenzenesulfonamide
CID 95969443
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)pyrazole-5-carboxylic acid
CID 91871967

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42667376) is 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine is CS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)c2c(N)n(-c3ccc(Cl)cc3)nc2n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is DBPDJYIIYWZPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O4S/c1-30(26,27)19-22-16(10-2-7-13-14(8-10)29-9-28-13)15-17(21)25(24-18(15)23-19)12-5-3-11(20)4-6-12/h2-8H,9,21H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine?
4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 443.87 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).