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

C22H21BrN6O — CID 11705377

IUPAC3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncnc(N3CCN(Cc4ccc(Oc5ccccc5)cc4)CC3)c12
InChIInChI=1S/C22H21BrN6O/c23-20-19-21(27-26-20)24-15-25-22(19)29-12-10-28(11-13-29)14-16-6-8-18(9-7-16)30-17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H,24,25,26,27)
InChIKeyFVAZAUVZHQUSSX-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.23
Rot. Bonds5

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

3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 11705377) has the molecular formula C22H21BrN6O and a molecular weight of 465.36 g/mol. Its IUPAC name is 3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID11705377
Molecular FormulaC22H21BrN6O
Molecular Weight465.36 g/mol
Exact Mass464.10
IUPAC Name3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncnc(N3CCN(Cc4ccc(Oc5ccccc5)cc4)CC3)c12
InChIInChI=1S/C22H21BrN6O/c23-20-19-21(27-26-20)24-15-25-22(19)29-12-10-28(11-13-29)14-16-6-8-18(9-7-16)30-17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H,24,25,26,27)
InChIKeyFVAZAUVZHQUSSX-UHFFFAOYSA-N
XLogP4.23
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11574326
3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11617970
3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 67161351
3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
CID 53013427
3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11509427
3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 67160521
4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)morpholine
CID 53298852
[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-[(4-chlorophenyl)methyl]piperazin-2-yl]methanol
CID 11683579
1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 67162490
2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 67539034
5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]quinazoline
CID 87057095
4-(4-benzylpiperazin-1-yl)-6-(4-fluorophenoxy)pyrimidine
CID 83289215

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 11705377) is 3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is Brc1[nH]nc2ncnc(N3CCN(Cc4ccc(Oc5ccccc5)cc4)CC3)c12.
What is the InChIKey of 3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is FVAZAUVZHQUSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O/c23-20-19-21(27-26-20)24-15-25-22(19)29-12-10-28(11-13-29)14-16-6-8-18(9-7-16)30-17-4-2-1-3-5-17/h1-9,15H,10-14H2,(H,24,25,26,27).
What are the key properties of 3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 465.36 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 11705377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).