1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine

C21H28Br2N6 — CID 20634928

IUPAC1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine
SMILESBrc1ccc(N2CCN(CCCN3CCN(c4ccc(Br)cn4)CC3)CC2)nc1
InChIInChI=1S/C21H28Br2N6/c22-18-2-4-20(24-16-18)28-12-8-26(9-13-28)6-1-7-27-10-14-29(15-11-27)21-5-3-19(23)17-25-21/h2-5,16-17H,1,6-15H2
InChIKeyXASAPVFSWARMCK-UHFFFAOYSA-N
MW524.31 g/mol
LogP3.34
Rot. Bonds6

About 1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine

1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine (PubChem CID 20634928) has the molecular formula C21H28Br2N6 and a molecular weight of 524.31 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine
PubChem CID20634928
Molecular FormulaC21H28Br2N6
Molecular Weight524.31 g/mol
Exact Mass522.07
IUPAC Name1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine
SMILESBrc1ccc(N2CCN(CCCN3CCN(c4ccc(Br)cn4)CC3)CC2)nc1
InChIInChI=1S/C21H28Br2N6/c22-18-2-4-20(24-16-18)28-12-8-26(9-13-28)6-1-7-27-10-14-29(15-11-27)21-5-3-19(23)17-25-21/h2-5,16-17H,1,6-15H2
InChIKeyXASAPVFSWARMCK-UHFFFAOYSA-N
XLogP3.34
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine (CID 20634928) is 1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine is Brc1ccc(N2CCN(CCCN3CCN(c4ccc(Br)cn4)CC3)CC2)nc1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine?
The InChIKey is XASAPVFSWARMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Br2N6/c22-18-2-4-20(24-16-18)28-12-8-26(9-13-28)6-1-7-27-10-14-29(15-11-27)21-5-3-19(23)17-25-21/h2-5,16-17H,1,6-15H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine?
1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine has a molecular weight of 524.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-[3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propyl]piperazine is sourced from PubChem (CID 20634928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).