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

C19H24ClN5S — CID 25185398

IUPAC1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C19H24ClN5S/c1-3-10-21-17-15-12-22-25(13-16(20)14-8-6-5-7-9-14)18(15)24-19(23-17)26-11-4-2/h5-9,12,16H,3-4,10-11,13H2,1-2H3,(H,21,23,24)
InChIKeyYHVIFIIUWUKMLK-UHFFFAOYSA-N
MW389.96 g/mol
LogP5.13
Rot. Bonds9

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

1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25185398) has the molecular formula C19H24ClN5S and a molecular weight of 389.96 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25185398
Molecular FormulaC19H24ClN5S
Molecular Weight389.96 g/mol
Exact Mass389.14
IUPAC Name1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C19H24ClN5S/c1-3-10-21-17-15-12-22-25(13-16(20)14-8-6-5-7-9-14)18(15)24-19(23-17)26-11-4-2/h5-9,12,16H,3-4,10-11,13H2,1-2H3,(H,21,23,24)
InChIKeyYHVIFIIUWUKMLK-UHFFFAOYSA-N
XLogP5.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.96
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 25185398) is 1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CCCNc1nc(SCCC)nc2c1cnn2CC(Cl)c1ccccc1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YHVIFIIUWUKMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5S/c1-3-10-21-17-15-12-22-25(13-16(20)14-8-6-5-7-9-14)18(15)24-19(23-17)26-11-4-2/h5-9,12,16H,3-4,10-11,13H2,1-2H3,(H,21,23,24).
What are the key properties of 1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 389.96 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-N-propyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25185398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).