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

C16H23BrN6 — CID 11682352

IUPAC3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncnc(N3CCN(CC4CCCCC4)CC3)c12
InChIInChI=1S/C16H23BrN6/c17-14-13-15(21-20-14)18-11-19-16(13)23-8-6-22(7-9-23)10-12-4-2-1-3-5-12/h11-12H,1-10H2,(H,18,19,20,21)
InChIKeyWZSCFONVLFRITG-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.82
Rot. Bonds3

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

3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 11682352) has the molecular formula C16H23BrN6 and a molecular weight of 379.31 g/mol. Its IUPAC name is 3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID11682352
Molecular FormulaC16H23BrN6
Molecular Weight379.31 g/mol
Exact Mass378.12
IUPAC Name3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncnc(N3CCN(CC4CCCCC4)CC3)c12
InChIInChI=1S/C16H23BrN6/c17-14-13-15(21-20-14)18-11-19-16(13)23-8-6-22(7-9-23)10-12-4-2-1-3-5-12/h11-12H,1-10H2,(H,18,19,20,21)
InChIKeyWZSCFONVLFRITG-UHFFFAOYSA-N
XLogP2.82
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.82
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-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 11682352) is 3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is Brc1[nH]nc2ncnc(N3CCN(CC4CCCCC4)CC3)c12.
What is the InChIKey of 3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is WZSCFONVLFRITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6/c17-14-13-15(21-20-14)18-11-19-16(13)23-8-6-22(7-9-23)10-12-4-2-1-3-5-12/h11-12H,1-10H2,(H,18,19,20,21).
What are the key properties of 3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 379.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 11682352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).