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

C26H31BrN8O — CID 25153410

IUPAC3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN6CCNCC6)cc5)[nH]c34)CC2)no1
InChIInChI=1S/C26H31BrN8O/c1-18-14-21(32-36-18)17-34-10-12-35(13-11-34)24-22(27)15-29-26-23(24)30-25(31-26)20-4-2-19(3-5-20)16-33-8-6-28-7-9-33/h2-5,14-15,28H,6-13,16-17H2,1H3,(H,29,30,31)
InChIKeyLCBDAPTXZRZOKX-UHFFFAOYSA-N
MW551.49 g/mol
LogP3.41
Rot. Bonds6

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

3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 25153410) has the molecular formula C26H31BrN8O and a molecular weight of 551.49 g/mol. Its IUPAC name is 3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID25153410
Molecular FormulaC26H31BrN8O
Molecular Weight551.49 g/mol
Exact Mass550.18
IUPAC Name3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN6CCNCC6)cc5)[nH]c34)CC2)no1
InChIInChI=1S/C26H31BrN8O/c1-18-14-21(32-36-18)17-34-10-12-35(13-11-34)24-22(27)15-29-26-23(24)30-25(31-26)20-4-2-19(3-5-20)16-33-8-6-28-7-9-33/h2-5,14-15,28H,6-13,16-17H2,1H3,(H,29,30,31)
InChIKeyLCBDAPTXZRZOKX-UHFFFAOYSA-N
XLogP3.41
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole with MolForge

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Related Compounds

3-((4-(6-bromo-2-(4-(4-methylpiperazin-1-yl)phenyl)-3H-imidazo(4,5-b)pyridin-7-yl)piperazin-1-yl)methyl)-5-methylisoxazole
CID 25154041
6-Bromo-2-(1-Methyl-1h-Imidazol-5-Yl)-7-{4-[(5-Methyl-1,2-Oxazol-3-Yl)methyl]piperazin-1-Yl}-1h-Imidazo[4,5-B]pyridine
CID 70789751
3-(3H-imidazo[4,5-c]quinolin-2-yl)-5-methyl-1,2-oxazole
CID 135417206
(4-(6-Chloro-7-(4-((5-methylisoxazol-3-yl)methyl)piperazin-1-yl)-3Himidazo[4,5-b]pyridin-2-yl)phenyl)methanamine
CID 25151778
3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 25153624
(4-(6-Bromo-7-(4-((5-methylisoxazol-3-yl)methyl)piperazin-1-yl)-3H-imidazo[4,5-b]pyridin-2-yl)phenyl)methanamine
CID 25153836
1-[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]-N,N-dimethylmethanamine
CID 25153837
6-Bromo-2-(4-methoxy-phenyl)-7-[4-(5-methyl-isoxazol-3-ylmethyl)-piperazin-1-yl]-3H-imidazo[4,5-b]pyridine
CID 46866788
6-Bromo-7-[4-(5-methyl-isoxazol-3-ylmethyl)-piperazin-1-yl]-2-(4-morpholin-4-ylmethyl-phenyl)-3H-imidazo[4,5-b]pyridine
CID 46867128
3-((4-(2-(4-((1H-pyrazol-1-yl)methyl)phenyl)-6-bromo-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)methyl)-5-methylisoxazole
CID 46868087
3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 71455744
4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 117887098

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (CID 25153410) is 3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN6CCNCC6)cc5)[nH]c34)CC2)no1.
What is the InChIKey of 3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is LCBDAPTXZRZOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN8O/c1-18-14-21(32-36-18)17-34-10-12-35(13-11-34)24-22(27)15-29-26-23(24)30-25(31-26)20-4-2-19(3-5-20)16-33-8-6-28-7-9-33/h2-5,14-15,28H,6-13,16-17H2,1H3,(H,29,30,31).
What are the key properties of 3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?
3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 551.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-bromo-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 25153410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).