N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C22H21BrClN5S — CID 118725879

IUPACN-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Sc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C22H21BrClN5S/c1-14(2)30-22-27-20(26-17-10-6-9-16(23)11-17)18-12-25-29(21(18)28-22)13-19(24)15-7-4-3-5-8-15/h3-12,14,19H,13H2,1-2H3,(H,26,27,28)
InChIKeyQAIYFDDOMJDDBC-UHFFFAOYSA-N
MW502.87 g/mol
LogP6.81
Rot. Bonds7

About N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118725879) has the molecular formula C22H21BrClN5S and a molecular weight of 502.87 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118725879
Molecular FormulaC22H21BrClN5S
Molecular Weight502.87 g/mol
Exact Mass501.04
IUPAC NameN-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Sc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C22H21BrClN5S/c1-14(2)30-22-27-20(26-17-10-6-9-16(23)11-17)18-12-25-29(21(18)28-22)13-19(24)15-7-4-3-5-8-15/h3-12,14,19H,13H2,1-2H3,(H,26,27,28)
InChIKeyQAIYFDDOMJDDBC-UHFFFAOYSA-N
XLogP6.81
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.87
LogP ≤ 56.81
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 N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 118725879) is N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Sc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QAIYFDDOMJDDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClN5S/c1-14(2)30-22-27-20(26-17-10-6-9-16(23)11-17)18-12-25-29(21(18)28-22)13-19(24)15-7-4-3-5-8-15/h3-12,14,19H,13H2,1-2H3,(H,26,27,28).
What are the key properties of N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 502.87 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118725879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).