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

C21H20BrN5S — CID 56682663

IUPACN-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C21H20BrN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26)
InChIKeyJSXXDWHFXXQDDJ-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.86
Rot. Bonds6

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

N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56682663) has the molecular formula C21H20BrN5S and a molecular weight of 454.40 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56682663
Molecular FormulaC21H20BrN5S
Molecular Weight454.40 g/mol
Exact Mass453.06
IUPAC NameN-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C21H20BrN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26)
InChIKeyJSXXDWHFXXQDDJ-UHFFFAOYSA-N
XLogP5.86
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.86
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-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 56682663) is N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JSXXDWHFXXQDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26).
What are the key properties of N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 454.40 g/mol, XLogP of 5.86, 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-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56682663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).