(3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine

C21H21BrN4 — CID 71063559

IUPAC(3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine
SMILESBrc1ccc(N2CCN[C@@H](Cc3ccccc3)C2)nc1-c1ccncc1
InChIInChI=1S/C21H21BrN4/c22-19-6-7-20(25-21(19)17-8-10-23-11-9-17)26-13-12-24-18(15-26)14-16-4-2-1-3-5-16/h1-11,18,24H,12-15H2/t18-/m0/s1
InChIKeyNHIOHBMPEDHNHU-SFHVURJKSA-N
MW409.33 g/mol
LogP3.93
Rot. Bonds4

About (3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine

(3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine (PubChem CID 71063559) has the molecular formula C21H21BrN4 and a molecular weight of 409.33 g/mol. Its IUPAC name is (3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name(3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine
PubChem CID71063559
Molecular FormulaC21H21BrN4
Molecular Weight409.33 g/mol
Exact Mass408.09
IUPAC Name(3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine
SMILESBrc1ccc(N2CCN[C@@H](Cc3ccccc3)C2)nc1-c1ccncc1
InChIInChI=1S/C21H21BrN4/c22-19-6-7-20(25-21(19)17-8-10-23-11-9-17)26-13-12-24-18(15-26)14-16-4-2-1-3-5-16/h1-11,18,24H,12-15H2/t18-/m0/s1
InChIKeyNHIOHBMPEDHNHU-SFHVURJKSA-N
XLogP3.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine?
The IUPAC name of (3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine (CID 71063559) is (3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine.
What is the SMILES notation for (3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine?
The canonical SMILES for (3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine is Brc1ccc(N2CCN[C@@H](Cc3ccccc3)C2)nc1-c1ccncc1.
What is the InChIKey of (3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine?
The InChIKey is NHIOHBMPEDHNHU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21BrN4/c22-19-6-7-20(25-21(19)17-8-10-23-11-9-17)26-13-12-24-18(15-26)14-16-4-2-1-3-5-16/h1-11,18,24H,12-15H2/t18-/m0/s1.
What are the key properties of (3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine?
(3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine has a molecular weight of 409.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-(5-bromo-6-pyridin-4-yl-2-pyridinyl)piperazine is sourced from PubChem (CID 71063559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).