4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine

C25H28BrN7O2 — CID 71462903

IUPAC4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine
SMILESCc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)CC2)no1
InChIInChI=1S/C25H28BrN7O2/c1-17-14-19(30-35-17)16-31-6-8-33(9-7-31)23-21(26)15-27-25-22(23)28-24(29-25)18-2-4-20(5-3-18)32-10-12-34-13-11-32/h2-5,14-15H,6-13,16H2,1H3,(H,27,28,29)
InChIKeyQMNYBHANABNQLH-UHFFFAOYSA-N
MW538.45 g/mol
LogP3.84
Rot. Bonds5

About 4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine

4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine (PubChem CID 71462903) has the molecular formula C25H28BrN7O2 and a molecular weight of 538.45 g/mol. Its IUPAC name is 4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine
PubChem CID71462903
Molecular FormulaC25H28BrN7O2
Molecular Weight538.45 g/mol
Exact Mass537.15
IUPAC Name4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine
SMILESCc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)CC2)no1
InChIInChI=1S/C25H28BrN7O2/c1-17-14-19(30-35-17)16-31-6-8-33(9-7-31)23-21(26)15-27-25-22(23)28-24(29-25)18-2-4-20(5-3-18)32-10-12-34-13-11-32/h2-5,14-15H,6-13,16H2,1H3,(H,27,28,29)
InChIKeyQMNYBHANABNQLH-UHFFFAOYSA-N
XLogP3.84
TPSA86.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine (CID 71462903) is 4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine is Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)CC2)no1.
What is the InChIKey of 4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine?
The InChIKey is QMNYBHANABNQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN7O2/c1-17-14-19(30-35-17)16-31-6-8-33(9-7-31)23-21(26)15-27-25-22(23)28-24(29-25)18-2-4-20(5-3-18)32-10-12-34-13-11-32/h2-5,14-15H,6-13,16H2,1H3,(H,27,28,29).
What are the key properties of 4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine?
4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine has a molecular weight of 538.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]morpholine is sourced from PubChem (CID 71462903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).