3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H19ClN6S — CID 130431665

IUPAC3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1
InChIInChI=1S/C17H19ClN6S/c18-12-2-1-3-13(8-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H2,19,21,22)
InChIKeyICPXGEKHEKFQJV-UHFFFAOYSA-N
MW374.90 g/mol
LogP3.21
Rot. Bonds4

About 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431665) has the molecular formula C17H19ClN6S and a molecular weight of 374.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431665
Molecular FormulaC17H19ClN6S
Molecular Weight374.90 g/mol
Exact Mass374.11
IUPAC Name3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1
InChIInChI=1S/C17H19ClN6S/c18-12-2-1-3-13(8-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H2,19,21,22)
InChIKeyICPXGEKHEKFQJV-UHFFFAOYSA-N
XLogP3.21
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine 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

1-Tert-Butyl-3-[(3-Chlorophenyl)sulfanyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129316172
3-(3-Chlorophenyl)sulfanyl-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431689
5-(3-Chlorophenyl)sulfanyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 130431691
3-(3-Methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130434411
4-(4-Chlorophenyl)sulfanyl-1-methylpyrazolo[5,4-d]pyrimidine
CID 223719
1-Benzyl-4-[(2-chlorophenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine
CID 1950587
US11179397, Example 61
CID 139427431
(1-(8-((2,3-Dichlorophenyl)thio)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl)methanamine
CID 139427446
4-Benzylsulfanyl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidine
CID 16729530
4-Benzylsulfanyl-1-[(2-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidine
CID 16729533
1-Benzyl-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine
CID 16729539
1-[(4-Chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine
CID 16729540

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431665) is 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2CC1CCNCC1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ICPXGEKHEKFQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6S/c18-12-2-1-3-13(8-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H2,19,21,22).
What are the key properties of 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 374.90 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).