6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C19H19Cl2N7O2S — CID 156805617

IUPAC6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCS(=O)(=O)CC1(N)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C19H19Cl2N7O2S/c1-31(29,30)10-19(23)5-7-28(8-6-19)18-24-13(9-22)14-16(26-27-17(14)25-18)11-3-2-4-12(20)15(11)21/h2-4H,5-8,10,23H2,1H3,(H,24,25,26,27)
InChIKeyXCELMEZVQXOXCR-UHFFFAOYSA-N
MW480.38 g/mol
LogP2.54
Rot. Bonds4

About 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 156805617) has the molecular formula C19H19Cl2N7O2S and a molecular weight of 480.38 g/mol. Its IUPAC name is 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID156805617
Molecular FormulaC19H19Cl2N7O2S
Molecular Weight480.38 g/mol
Exact Mass479.07
IUPAC Name6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCS(=O)(=O)CC1(N)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C19H19Cl2N7O2S/c1-31(29,30)10-19(23)5-7-28(8-6-19)18-24-13(9-22)14-16(26-27-17(14)25-18)11-3-2-4-12(20)15(11)21/h2-4H,5-8,10,23H2,1H3,(H,24,25,26,27)
InChIKeyXCELMEZVQXOXCR-UHFFFAOYSA-N
XLogP2.54
TPSA141.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10954243, Example 1
CID 147272133
US10954243, Example 10
CID 147667084
US10954243, Example 4
CID 149129496
1-[3-(2,3-dichlorophenyl)-4-(difluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylpiperidin-4-amine
CID 154640337
6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805671
6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805745
3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 59812840
6-(2,3-dichlorophenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 68355201
3-(2-chlorophenyl)-6-methylsulfonyl-N-propyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;methanamine
CID 143098704
6-[4-amino-4-(pyridin-2-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805619
6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 156805631
6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805637

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 156805617) is 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is CS(=O)(=O)CC1(N)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.
What is the InChIKey of 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is XCELMEZVQXOXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N7O2S/c1-31(29,30)10-19(23)5-7-28(8-6-19)18-24-13(9-22)14-16(26-27-17(14)25-18)11-3-2-4-12(20)15(11)21/h2-4H,5-8,10,23H2,1H3,(H,24,25,26,27).
What are the key properties of 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 480.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 156805617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).