4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

C17H12BrClN6 — CID 5327826

IUPAC4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESClc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Br)c4)c23)c1
InChIInChI=1S/C17H12BrClN6/c18-10-3-1-5-12(7-10)22-15-14-16(21-9-20-15)24-25-17(14)23-13-6-2-4-11(19)8-13/h1-9H,(H3,20,21,22,23,24,25)
InChIKeyJUKRBPQFJFOIDS-UHFFFAOYSA-N
MW415.68 g/mol
LogP5.26
Rot. Bonds4

About 4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 5327826) has the molecular formula C17H12BrClN6 and a molecular weight of 415.68 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID5327826
Molecular FormulaC17H12BrClN6
Molecular Weight415.68 g/mol
Exact Mass414.00
IUPAC Name4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESClc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Br)c4)c23)c1
InChIInChI=1S/C17H12BrClN6/c18-10-3-1-5-12(7-10)22-15-14-16(21-9-20-15)24-25-17(14)23-13-6-2-4-11(19)8-13/h1-9H,(H3,20,21,22,23,24,25)
InChIKeyJUKRBPQFJFOIDS-UHFFFAOYSA-N
XLogP5.26
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.68
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 5327826) is 4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is Clc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Br)c4)c23)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is JUKRBPQFJFOIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN6/c18-10-3-1-5-12(7-10)22-15-14-16(21-9-20-15)24-25-17(14)23-13-6-2-4-11(19)8-13/h1-9H,(H3,20,21,22,23,24,25).
What are the key properties of 4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 415.68 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 5327826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).