N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H20ClN5S — CID 56676037

IUPACN-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C21H20ClN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26)
InChIKeyRUGWEHSJQOJATO-UHFFFAOYSA-N
MW409.95 g/mol
LogP5.75
Rot. Bonds6

About N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56676037) has the molecular formula C21H20ClN5S and a molecular weight of 409.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56676037
Molecular FormulaC21H20ClN5S
Molecular Weight409.95 g/mol
Exact Mass409.11
IUPAC NameN-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C21H20ClN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26)
InChIKeyRUGWEHSJQOJATO-UHFFFAOYSA-N
XLogP5.75
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.95
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 56676037) is N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RUGWEHSJQOJATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26).
What are the key properties of N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 409.95 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56676037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).