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

C17H20ClN5S — CID 10090006

IUPAC1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C17H20ClN5S/c1-3-9-19-15-13-10-20-23(16(13)22-17(21-15)24-2)11-14(18)12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3,(H,19,21,22)
InChIKeyFVIKFBIXNDQJFF-UHFFFAOYSA-N
MW361.90 g/mol
LogP4.35
Rot. Bonds7

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

1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 10090006) has the molecular formula C17H20ClN5S and a molecular weight of 361.90 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID10090006
Molecular FormulaC17H20ClN5S
Molecular Weight361.90 g/mol
Exact Mass361.11
IUPAC Name1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIInChI=1S/C17H20ClN5S/c1-3-9-19-15-13-10-20-23(16(13)22-17(21-15)24-2)11-14(18)12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3,(H,19,21,22)
InChIKeyFVIKFBIXNDQJFF-UHFFFAOYSA-N
XLogP4.35
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 54.35
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-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine (CID 10090006) is 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine is CCCNc1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FVIKFBIXNDQJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5S/c1-3-9-19-15-13-10-20-23(16(13)22-17(21-15)24-2)11-14(18)12-7-5-4-6-8-12/h4-8,10,14H,3,9,11H2,1-2H3,(H,19,21,22).
What are the key properties of 1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 361.90 g/mol, XLogP of 4.35, 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-phenylethyl)-6-methylsulfanyl-N-propylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 10090006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).