1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C20H15BrCl3N5 — CID 71748017

IUPAC1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C20H15BrCl3N5/c21-14-4-2-13(3-5-14)18(24)10-29-20-15(9-28-29)19(26-11-27-20)25-8-12-1-6-16(22)17(23)7-12/h1-7,9,11,18H,8,10H2,(H,25,26,27)
InChIKeyRTPCKRIWAHHMNW-UHFFFAOYSA-N
MW511.64 g/mol
LogP6.49
Rot. Bonds6

About 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71748017) has the molecular formula C20H15BrCl3N5 and a molecular weight of 511.64 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71748017
Molecular FormulaC20H15BrCl3N5
Molecular Weight511.64 g/mol
Exact Mass508.96
IUPAC Name1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C20H15BrCl3N5/c21-14-4-2-13(3-5-14)18(24)10-29-20-15(9-28-29)19(26-11-27-20)25-8-12-1-6-16(22)17(23)7-12/h1-7,9,11,18H,8,10H2,(H,25,26,27)
InChIKeyRTPCKRIWAHHMNW-UHFFFAOYSA-N
XLogP6.49
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 71748017) is 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Clc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RTPCKRIWAHHMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl3N5/c21-14-4-2-13(3-5-14)18(24)10-29-20-15(9-28-29)19(26-11-27-20)25-8-12-1-6-16(22)17(23)7-12/h1-7,9,11,18H,8,10H2,(H,25,26,27).
What are the key properties of 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 511.64 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-chloroethyl]-N-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71748017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).