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

C20H17BrClN5S — CID 23655683

IUPACN-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C20H17BrClN5S/c1-28-20-25-18(24-15-9-5-8-14(21)10-15)16-11-23-27(19(16)26-20)12-17(22)13-6-3-2-4-7-13/h2-11,17H,12H2,1H3,(H,24,25,26)
InChIKeyMFKUOFHJCWUBET-UHFFFAOYSA-N
MW474.82 g/mol
LogP6.03
Rot. Bonds6

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

N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23655683) has the molecular formula C20H17BrClN5S and a molecular weight of 474.82 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID23655683
Molecular FormulaC20H17BrClN5S
Molecular Weight474.82 g/mol
Exact Mass473.01
IUPAC NameN-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C20H17BrClN5S/c1-28-20-25-18(24-15-9-5-8-14(21)10-15)16-11-23-27(19(16)26-20)12-17(22)13-6-3-2-4-7-13/h2-11,17H,12H2,1H3,(H,24,25,26)
InChIKeyMFKUOFHJCWUBET-UHFFFAOYSA-N
XLogP6.03
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 118725878
1-(2-chloro-2-phenylethyl)-N-[2-(3-chlorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 23656074
1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 86574506
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,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
CID 11326339
1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 11153440
1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142715247
6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 121316145
6-methylsulfanyl-N,1-diphenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 11840819
methane;3-[[6-methyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
CID 160667992
1-[2-chloro-2-(4-iodophenyl)ethyl]-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 71745496
[4-(3-bromoanilino)-2-methylsulfanylpyrimidin-5-yl]-dioxidoazanium
CID 163879048

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 23655683) is N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MFKUOFHJCWUBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5S/c1-28-20-25-18(24-15-9-5-8-14(21)10-15)16-11-23-27(19(16)26-20)12-17(22)13-6-3-2-4-7-13/h2-11,17H,12H2,1H3,(H,24,25,26).
What are the key properties of N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 474.82 g/mol, XLogP of 6.03, 6 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-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23655683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).