1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C21H18BrCl2N5S — CID 86574506

IUPAC1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCc2ccccc2Cl)c2cnn(CC(Cl)c3ccc(Br)cc3)c2n1
InChIInChI=1S/C21H18BrCl2N5S/c1-30-21-27-19(25-10-14-4-2-3-5-17(14)23)16-11-26-29(20(16)28-21)12-18(24)13-6-8-15(22)9-7-13/h2-9,11,18H,10,12H2,1H3,(H,25,27,28)
InChIKeyVTXZRLQFQWZRHI-UHFFFAOYSA-N
MW523.29 g/mol
LogP6.56
Rot. Bonds7

About 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 86574506) has the molecular formula C21H18BrCl2N5S and a molecular weight of 523.29 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID86574506
Molecular FormulaC21H18BrCl2N5S
Molecular Weight523.29 g/mol
Exact Mass520.98
IUPAC Name1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCc2ccccc2Cl)c2cnn(CC(Cl)c3ccc(Br)cc3)c2n1
InChIInChI=1S/C21H18BrCl2N5S/c1-30-21-27-19(25-10-14-4-2-3-5-17(14)23)16-11-26-29(20(16)28-21)12-18(24)13-6-8-15(22)9-7-13/h2-9,11,18H,10,12H2,1H3,(H,25,27,28)
InChIKeyVTXZRLQFQWZRHI-UHFFFAOYSA-N
XLogP6.56
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.29
LogP ≤ 56.56
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 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 86574506) is 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(NCc2ccccc2Cl)c2cnn(CC(Cl)c3ccc(Br)cc3)c2n1.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VTXZRLQFQWZRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2N5S/c1-30-21-27-19(25-10-14-4-2-3-5-17(14)23)16-11-26-29(20(16)28-21)12-18(24)13-6-8-15(22)9-7-13/h2-9,11,18H,10,12H2,1H3,(H,25,27,28).
What are the key properties of 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 523.29 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 86574506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).