6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine

C22H22BrN7O — CID 155296297

IUPAC6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1ccc(CN2CCN(c3ccc(-c4cc(Br)cn5ncnc45)cn3)CC2)cn1
InChIInChI=1S/C22H22BrN7O/c1-31-21-5-2-16(11-25-21)13-28-6-8-29(9-7-28)20-4-3-17(12-24-20)19-10-18(23)14-30-22(19)26-15-27-30/h2-5,10-12,14-15H,6-9,13H2,1H3
InChIKeyMTXHNBGIQPEOEX-UHFFFAOYSA-N
MW480.37 g/mol
LogP3.28
Rot. Bonds5

About 6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine

6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 155296297) has the molecular formula C22H22BrN7O and a molecular weight of 480.37 g/mol. Its IUPAC name is 6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID155296297
Molecular FormulaC22H22BrN7O
Molecular Weight480.37 g/mol
Exact Mass479.11
IUPAC Name6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1ccc(CN2CCN(c3ccc(-c4cc(Br)cn5ncnc45)cn3)CC2)cn1
InChIInChI=1S/C22H22BrN7O/c1-31-21-5-2-16(11-25-21)13-28-6-8-29(9-7-28)20-4-3-17(12-24-20)19-10-18(23)14-30-22(19)26-15-27-30/h2-5,10-12,14-15H,6-9,13H2,1H3
InChIKeyMTXHNBGIQPEOEX-UHFFFAOYSA-N
XLogP3.28
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 155296297) is 6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine is COc1ccc(CN2CCN(c3ccc(-c4cc(Br)cn5ncnc45)cn3)CC2)cn1.
What is the InChIKey of 6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is MTXHNBGIQPEOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN7O/c1-31-21-5-2-16(11-25-21)13-28-6-8-29(9-7-28)20-4-3-17(12-24-20)19-10-18(23)14-30-22(19)26-15-27-30/h2-5,10-12,14-15H,6-9,13H2,1H3.
What are the key properties of 6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine?
6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 480.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 155296297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).