1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine

C19H22ClN5S — CID 11153440

IUPAC1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine
SMILESCSc1nc(N2CCCCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C19H22ClN5S/c1-26-19-22-17(24-10-6-3-7-11-24)15-12-21-25(18(15)23-19)13-16(20)14-8-4-2-5-9-14/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3
InChIKeyRLTNCWZNNOAYJB-UHFFFAOYSA-N
MW387.94 g/mol
LogP4.52
Rot. Bonds5

About 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine

1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine (PubChem CID 11153440) has the molecular formula C19H22ClN5S and a molecular weight of 387.94 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine
PubChem CID11153440
Molecular FormulaC19H22ClN5S
Molecular Weight387.94 g/mol
Exact Mass387.13
IUPAC Name1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine
SMILESCSc1nc(N2CCCCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C19H22ClN5S/c1-26-19-22-17(24-10-6-3-7-11-24)15-12-21-25(18(15)23-19)13-16(20)14-8-4-2-5-9-14/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3
InChIKeyRLTNCWZNNOAYJB-UHFFFAOYSA-N
XLogP4.52
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.52
H-Bond Donors ≤ 50
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-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine (CID 11153440) is 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine is CSc1nc(N2CCCCC2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine?
The InChIKey is RLTNCWZNNOAYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5S/c1-26-19-22-17(24-10-6-3-7-11-24)15-12-21-25(18(15)23-19)13-16(20)14-8-4-2-5-9-14/h2,4-5,8-9,12,16H,3,6-7,10-11,13H2,1H3.
What are the key properties of 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine?
1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine has a molecular weight of 387.94 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 11153440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).