1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine

C17H19Cl2N5S — CID 25185131

IUPAC1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H19Cl2N5S/c1-3-8-20-15-13-9-21-24(16(13)23-17(22-15)25-2)10-14(19)11-4-6-12(18)7-5-11/h4-7,9,14H,3,8,10H2,1-2H3,(H,20,22,23)
InChIKeyPQGAFDPCIGTESN-UHFFFAOYSA-N
MW396.35 g/mol
LogP5.00
Rot. Bonds7

About 1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine

1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25185131) has the molecular formula C17H19Cl2N5S and a molecular weight of 396.35 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25185131
Molecular FormulaC17H19Cl2N5S
Molecular Weight396.35 g/mol
Exact Mass395.07
IUPAC Name1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C17H19Cl2N5S/c1-3-8-20-15-13-9-21-24(16(13)23-17(22-15)25-2)10-14(19)11-4-6-12(18)7-5-11/h4-7,9,14H,3,8,10H2,1-2H3,(H,20,22,23)
InChIKeyPQGAFDPCIGTESN-UHFFFAOYSA-N
XLogP5.00
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 55.00
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

CID 228292
CID 228292
CID 227530
CID 227530
CID 10320122
CID 10320122
CID 23656074
CID 23656074
CID 23656077
CID 23656077
CID 929952
CID 929952
CID 3256374
CID 3256374
CID 895460
CID 895460
CID 930787
CID 930787
CID 7708945
CID 7708945
CID 8071339
CID 8071339
CID 8072246
CID 8072246

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine (CID 25185131) is 1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine is CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PQGAFDPCIGTESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5S/c1-3-8-20-15-13-9-21-24(16(13)23-17(22-15)25-2)10-14(19)11-4-6-12(18)7-5-11/h4-7,9,14H,3,8,10H2,1-2H3,(H,20,22,23).
What are the key properties of 1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 396.35 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(4-chlorophenyl)ethyl]-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25185131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).