3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

C15H13BrCl2N6 — CID 67160521

IUPAC3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESClc1cccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1Cl
InChIInChI=1S/C15H13BrCl2N6/c16-13-11-14(22-21-13)19-8-20-15(11)24-6-4-23(5-7-24)10-3-1-2-9(17)12(10)18/h1-3,8H,4-7H2,(H,19,20,21,22)
InChIKeyHVADNQGYIAOGEP-UHFFFAOYSA-N
MW428.12 g/mol
LogP3.75
Rot. Bonds2

About 3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67160521) has the molecular formula C15H13BrCl2N6 and a molecular weight of 428.12 g/mol. Its IUPAC name is 3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID67160521
Molecular FormulaC15H13BrCl2N6
Molecular Weight428.12 g/mol
Exact Mass425.98
IUPAC Name3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESClc1cccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1Cl
InChIInChI=1S/C15H13BrCl2N6/c16-13-11-14(22-21-13)19-8-20-15(11)24-6-4-23(5-7-24)10-3-1-2-9(17)12(10)18/h1-3,8H,4-7H2,(H,19,20,21,22)
InChIKeyHVADNQGYIAOGEP-UHFFFAOYSA-N
XLogP3.75
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.12
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 67160521) is 3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is Clc1cccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1Cl.
What is the InChIKey of 3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is HVADNQGYIAOGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N6/c16-13-11-14(22-21-13)19-8-20-15(11)24-6-4-23(5-7-24)10-3-1-2-9(17)12(10)18/h1-3,8H,4-7H2,(H,19,20,21,22).
What are the key properties of 3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 428.12 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67160521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).