1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine

C22H29ClN6OS — CID 52951545

IUPAC1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C22H29ClN6OS/c1-2-8-24-20-18-15-25-29(16-19(23)17-6-4-3-5-7-17)21(18)27-22(26-20)31-14-11-28-9-12-30-13-10-28/h3-7,15,19H,2,8-14,16H2,1H3,(H,24,26,27)
InChIKeyHTFHYSFOWXMDLS-UHFFFAOYSA-N
MW461.04 g/mol
LogP4.05
Rot. Bonds10

About 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine

1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 52951545) has the molecular formula C22H29ClN6OS and a molecular weight of 461.04 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID52951545
Molecular FormulaC22H29ClN6OS
Molecular Weight461.04 g/mol
Exact Mass460.18
IUPAC Name1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C22H29ClN6OS/c1-2-8-24-20-18-15-25-29(16-19(23)17-6-4-3-5-7-17)21(18)27-22(26-20)31-14-11-28-9-12-30-13-10-28/h3-7,15,19H,2,8-14,16H2,1H3,(H,24,26,27)
InChIKeyHTFHYSFOWXMDLS-UHFFFAOYSA-N
XLogP4.05
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.04
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine (CID 52951545) is 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine is CCCNc1nc(SCCN2CCOCC2)nc2c1cnn2CC(Cl)c1ccccc1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HTFHYSFOWXMDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6OS/c1-2-8-24-20-18-15-25-29(16-19(23)17-6-4-3-5-7-17)21(18)27-22(26-20)31-14-11-28-9-12-30-13-10-28/h3-7,15,19H,2,8-14,16H2,1H3,(H,24,26,27).
What are the key properties of 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 461.04 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 52951545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).