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

C17H12Cl2N6 — CID 5327825

IUPAC3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESClc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H12Cl2N6/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)
InChIKeyURVRJEIGGRSCLI-UHFFFAOYSA-N
MW371.23 g/mol
LogP5.15
Rot. Bonds4

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

3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 5327825) has the molecular formula C17H12Cl2N6 and a molecular weight of 371.23 g/mol. Its IUPAC name is 3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID5327825
Molecular FormulaC17H12Cl2N6
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESClc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H12Cl2N6/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)
InChIKeyURVRJEIGGRSCLI-UHFFFAOYSA-N
XLogP5.15
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.23
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 5327825) is 3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is Clc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1.
What is the InChIKey of 3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is URVRJEIGGRSCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N6/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 3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 371.23 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-N-bis(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 5327825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).