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

C16H17BrN6O — CID 67161351

IUPAC3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOc1cccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1
InChIInChI=1S/C16H17BrN6O/c1-24-12-4-2-3-11(9-12)22-5-7-23(8-6-22)16-13-14(17)20-21-15(13)18-10-19-16/h2-4,9-10H,5-8H2,1H3,(H,18,19,20,21)
InChIKeyXKKYDENFHXAFLA-UHFFFAOYSA-N
MW389.26 g/mol
LogP2.45
Rot. Bonds3

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

3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67161351) has the molecular formula C16H17BrN6O and a molecular weight of 389.26 g/mol. Its IUPAC name is 3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID67161351
Molecular FormulaC16H17BrN6O
Molecular Weight389.26 g/mol
Exact Mass388.06
IUPAC Name3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOc1cccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1
InChIInChI=1S/C16H17BrN6O/c1-24-12-4-2-3-11(9-12)22-5-7-23(8-6-22)16-13-14(17)20-21-15(13)18-10-19-16/h2-4,9-10H,5-8H2,1H3,(H,18,19,20,21)
InChIKeyXKKYDENFHXAFLA-UHFFFAOYSA-N
XLogP2.45
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
CID 53013427
3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11705377
5,6,7-trimethoxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]quinazoline
CID 71622474
2,4-bis[4-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pentan-3-one
CID 174624201
3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11509427
12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9181262
2-[4-(3-methoxyphenyl)piperazin-1-yl]pyridin-3-amine
CID 19627773
4-cyclopropyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidine
CID 155980412
3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 163352079
ethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340163
1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 67162490
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 67161351) is 3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is COc1cccc(N2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1.
What is the InChIKey of 3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is XKKYDENFHXAFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN6O/c1-24-12-4-2-3-11(9-12)22-5-7-23(8-6-22)16-13-14(17)20-21-15(13)18-10-19-16/h2-4,9-10H,5-8H2,1H3,(H,18,19,20,21).
What are the key properties of 3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 389.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67161351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).