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

C22H22BrN5S — CID 118725868

IUPACN-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C22H22BrN5S/c1-3-29-22-26-20(25-18-11-7-10-17(23)12-18)19-13-24-28(21(19)27-22)14-15(2)16-8-5-4-6-9-16/h4-13,15H,3,14H2,1-2H3,(H,25,26,27)
InChIKeyDEQGVIVXEPZJRW-UHFFFAOYSA-N
MW468.42 g/mol
LogP6.25
Rot. Bonds7

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

N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118725868) has the molecular formula C22H22BrN5S and a molecular weight of 468.42 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118725868
Molecular FormulaC22H22BrN5S
Molecular Weight468.42 g/mol
Exact Mass467.08
IUPAC NameN-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C22H22BrN5S/c1-3-29-22-26-20(25-18-11-7-10-17(23)12-18)19-13-24-28(21(19)27-22)14-15(2)16-8-5-4-6-9-16/h4-13,15H,3,14H2,1-2H3,(H,25,26,27)
InChIKeyDEQGVIVXEPZJRW-UHFFFAOYSA-N
XLogP6.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 56.25
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-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118725868) is N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DEQGVIVXEPZJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5S/c1-3-29-22-26-20(25-18-11-7-10-17(23)12-18)19-13-24-28(21(19)27-22)14-15(2)16-8-5-4-6-9-16/h4-13,15H,3,14H2,1-2H3,(H,25,26,27).
What are the key properties of N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 468.42 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118725868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).