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

C20H17Cl2N5S — CID 23655682

IUPACN-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C20H17Cl2N5S/c1-28-20-25-18(24-15-9-5-8-14(21)10-15)16-11-23-27(19(16)26-20)12-17(22)13-6-3-2-4-7-13/h2-11,17H,12H2,1H3,(H,24,25,26)
InChIKeyZSKSRKTYCCBGOO-UHFFFAOYSA-N
MW430.36 g/mol
LogP5.93
Rot. Bonds6

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

N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23655682) has the molecular formula C20H17Cl2N5S and a molecular weight of 430.36 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID23655682
Molecular FormulaC20H17Cl2N5S
Molecular Weight430.36 g/mol
Exact Mass429.06
IUPAC NameN-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C20H17Cl2N5S/c1-28-20-25-18(24-15-9-5-8-14(21)10-15)16-11-23-27(19(16)26-20)12-17(22)13-6-3-2-4-7-13/h2-11,17H,12H2,1H3,(H,24,25,26)
InChIKeyZSKSRKTYCCBGOO-UHFFFAOYSA-N
XLogP5.93
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N,6-N-bis(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223753
3-((3-Chlorophenyl)amino)-4-((3-methylphenyl)amino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327827
3-benzylamino-4-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327835
4-N-(3-chlorophenyl)-3-N-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 5327836
3-(3-aminophenyl)-N-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327844
3-(4-aminophenyl)-N-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846
4-Benzylamino-3-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327848
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
1-Tert-Butyl-N~3~-(3-Chlorophenyl)-1h-Pyrazolo[3,4-D]pyrimidine-3,4-Diamine
CID 129900194
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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 23655682) is N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZSKSRKTYCCBGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5S/c1-28-20-25-18(24-15-9-5-8-14(21)10-15)16-11-23-27(19(16)26-20)12-17(22)13-6-3-2-4-7-13/h2-11,17H,12H2,1H3,(H,24,25,26).
What are the key properties of N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 430.36 g/mol, XLogP of 5.93, 6 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-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23655682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).