4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine

C27H30BrN7O — CID 53317837

IUPAC4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine
SMILESBrc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C27H30BrN7O/c28-23-17-30-27-24(25(23)35-11-9-33(10-12-35)19-21-5-7-29-8-6-21)31-26(32-27)22-3-1-20(2-4-22)18-34-13-15-36-16-14-34/h1-8,17H,9-16,18-19H2,(H,30,31,32)
InChIKeyNHYFIOPAILUTFS-UHFFFAOYSA-N
MW548.49 g/mol
LogP3.94
Rot. Bonds6

About 4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine

4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine (PubChem CID 53317837) has the molecular formula C27H30BrN7O and a molecular weight of 548.49 g/mol. Its IUPAC name is 4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine
PubChem CID53317837
Molecular FormulaC27H30BrN7O
Molecular Weight548.49 g/mol
Exact Mass547.17
IUPAC Name4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine
SMILESBrc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C27H30BrN7O/c28-23-17-30-27-24(25(23)35-11-9-33(10-12-35)19-21-5-7-29-8-6-21)31-26(32-27)22-3-1-20(2-4-22)18-34-13-15-36-16-14-34/h1-8,17H,9-16,18-19H2,(H,30,31,32)
InChIKeyNHYFIOPAILUTFS-UHFFFAOYSA-N
XLogP3.94
TPSA73.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine (CID 53317837) is 4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine is Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine?
The InChIKey is NHYFIOPAILUTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN7O/c28-23-17-30-27-24(25(23)35-11-9-33(10-12-35)19-21-5-7-29-8-6-21)31-26(32-27)22-3-1-20(2-4-22)18-34-13-15-36-16-14-34/h1-8,17H,9-16,18-19H2,(H,30,31,32).
What are the key properties of 4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine?
4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine has a molecular weight of 548.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-bromo-7-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 53317837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).