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

C25H28ClN5S — CID 121316145

IUPAC6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C25H28ClN5S/c1-2-3-16-32-25-29-23(27-15-14-19-10-6-4-7-11-19)21-17-28-31(24(21)30-25)18-22(26)20-12-8-5-9-13-20/h4-13,17,22H,2-3,14-16,18H2,1H3,(H,27,29,30)
InChIKeyGJWWKPZIJUCYJC-UHFFFAOYSA-N
MW466.05 g/mol
LogP6.35
Rot. Bonds11

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

6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 121316145) has the molecular formula C25H28ClN5S and a molecular weight of 466.05 g/mol. Its IUPAC name is 6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID121316145
Molecular FormulaC25H28ClN5S
Molecular Weight466.05 g/mol
Exact Mass465.18
IUPAC Name6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C25H28ClN5S/c1-2-3-16-32-25-29-23(27-15-14-19-10-6-4-7-11-19)21-17-28-31(24(21)30-25)18-22(26)20-12-8-5-9-13-20/h4-13,17,22H,2-3,14-16,18H2,1H3,(H,27,29,30)
InChIKeyGJWWKPZIJUCYJC-UHFFFAOYSA-N
XLogP6.35
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.05
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

1-(2-chloro-2-phenylethyl)-N-[2-(3-chlorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 23656074
1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 25189269
1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 118725878
N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 23655683
1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
CID 11326339
1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 86574506
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylbutanamide
CID 16900880
1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142715247
1-phenyl-2-[4-(2-phenylethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
CID 11371816
4-(butylamino)-1-(2-chloro-2-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 57447641
1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 11153440
2,2-diphenyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903385

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 121316145) is 6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCCCSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of 6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GJWWKPZIJUCYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5S/c1-2-3-16-32-25-29-23(27-15-14-19-10-6-4-7-11-19)21-17-28-31(24(21)30-25)18-22(26)20-12-8-5-9-13-20/h4-13,17,22H,2-3,14-16,18H2,1H3,(H,27,29,30).
What are the key properties of 6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 466.05 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 121316145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).