N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C21H19Cl2N5S — CID 23655878

IUPACN-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C21H19Cl2N5S/c1-2-29-21-26-19(25-16-10-6-9-15(22)11-16)17-12-24-28(20(17)27-21)13-18(23)14-7-4-3-5-8-14/h3-12,18H,2,13H2,1H3,(H,25,26,27)
InChIKeyZCXFAEZLYWAZMY-UHFFFAOYSA-N
MW444.39 g/mol
LogP6.32
Rot. Bonds7

About N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23655878) has the molecular formula C21H19Cl2N5S and a molecular weight of 444.39 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID23655878
Molecular FormulaC21H19Cl2N5S
Molecular Weight444.39 g/mol
Exact Mass443.07
IUPAC NameN-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C21H19Cl2N5S/c1-2-29-21-26-19(25-16-10-6-9-15(22)11-16)17-12-24-28(20(17)27-21)13-18(23)14-7-4-3-5-8-14/h3-12,18H,2,13H2,1H3,(H,25,26,27)
InChIKeyZCXFAEZLYWAZMY-UHFFFAOYSA-N
XLogP6.32
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[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

4-N,6-N-bis(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223753
1-[(2r)-2-Chloro-2-Phenylethyl]-6-{[2-(Morpholin-4-Yl)ethyl]sulfanyl}-N-Phenyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 90657091
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo(1,5-a)pyrimidin-5-amine
CID 6419789
1-(2-chloro-2-phenylethyl)-6-(methylthio)-N-phenethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 10320122
1-(2-chloro-2-phenylethyl)-N-(3-chlorophenethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23656074
1-(2-chloro-2-phenyl-ethyl)-6-ethylsulfanyl-N-phenethyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23656077
1-phenyl-N-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 611207
1-(3-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 24971415
1-(2-chloro-2-phenyl-ethyl)-N-[(2-chlorophenyl)methyl]-6-methylsulfanyl-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23655679
N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23655683
N-(3-bromophenyl)-1-(2-chloro-2-(4-fluorophenyl)ethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23655879
N-benzyl-1-(2-chloro-2-(4-fluorophenyl)ethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 23656264

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 23655878) is N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZCXFAEZLYWAZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5S/c1-2-29-21-26-19(25-16-10-6-9-15(22)11-16)17-12-24-28(20(17)27-21)13-18(23)14-7-4-3-5-8-14/h3-12,18H,2,13H2,1H3,(H,25,26,27).
What are the key properties of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 444.39 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23655878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).