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

C20H18BrN5S — CID 118725831

IUPACN-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2cccc(Br)c2)c2cnn(CCc3ccccc3)c2n1
InChIInChI=1S/C20H18BrN5S/c1-27-20-24-18(23-16-9-5-8-15(21)12-16)17-13-22-26(19(17)25-20)11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,23,24,25)
InChIKeyQQPMWDIPJYJOBC-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.30
Rot. Bonds6

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

N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118725831) has the molecular formula C20H18BrN5S and a molecular weight of 440.37 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118725831
Molecular FormulaC20H18BrN5S
Molecular Weight440.37 g/mol
Exact Mass439.05
IUPAC NameN-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2cccc(Br)c2)c2cnn(CCc3ccccc3)c2n1
InChIInChI=1S/C20H18BrN5S/c1-27-20-24-18(23-16-9-5-8-15(21)12-16)17-13-22-26(19(17)25-20)11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,23,24,25)
InChIKeyQQPMWDIPJYJOBC-UHFFFAOYSA-N
XLogP5.30
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118725831) is N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(Nc2cccc(Br)c2)c2cnn(CCc3ccccc3)c2n1.
What is the InChIKey of N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QQPMWDIPJYJOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5S/c1-27-20-24-18(23-16-9-5-8-15(21)12-16)17-13-22-26(19(17)25-20)11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,23,24,25).
What are the key properties of N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 440.37 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118725831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).