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

C22H22ClN5S — CID 10320122

IUPAC1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C22H22ClN5S/c1-29-22-26-20(24-13-12-16-8-4-2-5-9-16)18-14-25-28(21(18)27-22)15-19(23)17-10-6-3-7-11-17/h2-11,14,19H,12-13,15H2,1H3,(H,24,26,27)
InChIKeyDCXUDJFLTXEABV-UHFFFAOYSA-N
MW423.97 g/mol
LogP5.18
Rot. Bonds8

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

1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 10320122) has the molecular formula C22H22ClN5S and a molecular weight of 423.97 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID10320122
Molecular FormulaC22H22ClN5S
Molecular Weight423.97 g/mol
Exact Mass423.13
IUPAC Name1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C22H22ClN5S/c1-29-22-26-20(24-13-12-16-8-4-2-5-9-16)18-14-25-28(21(18)27-22)15-19(23)17-10-6-3-7-11-17/h2-11,14,19H,12-13,15H2,1H3,(H,24,26,27)
InChIKeyDCXUDJFLTXEABV-UHFFFAOYSA-N
XLogP5.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 55.18
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)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 10320122) is 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DCXUDJFLTXEABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5S/c1-29-22-26-20(24-13-12-16-8-4-2-5-9-16)18-14-25-28(21(18)27-22)15-19(23)17-10-6-3-7-11-17/h2-11,14,19H,12-13,15H2,1H3,(H,24,26,27).
What are the key properties of 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 423.97 g/mol, XLogP of 5.18, 8 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)-6-methylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 10320122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).