3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

C16H16BrClN6 — CID 67162104

IUPAC3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C16H16BrClN6/c1-10-2-3-11(18)8-12(10)23-4-6-24(7-5-23)16-13-14(17)21-22-15(13)19-9-20-16/h2-3,8-9H,4-7H2,1H3,(H,19,20,21,22)
InChIKeyVXOGMIMOLDTFBZ-UHFFFAOYSA-N
MW407.70 g/mol
LogP3.40
Rot. Bonds2

About 3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67162104) has the molecular formula C16H16BrClN6 and a molecular weight of 407.70 g/mol. Its IUPAC name is 3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID67162104
Molecular FormulaC16H16BrClN6
Molecular Weight407.70 g/mol
Exact Mass406.03
IUPAC Name3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C16H16BrClN6/c1-10-2-3-11(18)8-12(10)23-4-6-24(7-5-23)16-13-14(17)21-22-15(13)19-9-20-16/h2-3,8-9H,4-7H2,1H3,(H,19,20,21,22)
InChIKeyVXOGMIMOLDTFBZ-UHFFFAOYSA-N
XLogP3.40
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 53.40
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-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 67162104) is 3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is Cc1ccc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of 3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is VXOGMIMOLDTFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN6/c1-10-2-3-11(18)8-12(10)23-4-6-24(7-5-23)16-13-14(17)21-22-15(13)19-9-20-16/h2-3,8-9H,4-7H2,1H3,(H,19,20,21,22).
What are the key properties of 3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 407.70 g/mol, XLogP of 3.40, 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-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67162104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).