methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

C22H24BrN3O3 — CID 70818314

IUPACmethyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Br)cn23)cc1C
InChIInChI=1S/C22H24BrN3O3/c1-14-9-16(3-4-18(14)22(27)28-2)20-12-25-21-19(10-17(23)13-26(20)21)24-11-15-5-7-29-8-6-15/h3-4,9-10,12-13,15,24H,5-8,11H2,1-2H3
InChIKeyOCNYBUYKFMBPQG-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.70
Rot. Bonds5

About methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate

methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (PubChem CID 70818314) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
PubChem CID70818314
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Namemethyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Br)cn23)cc1C
InChIInChI=1S/C22H24BrN3O3/c1-14-9-16(3-4-18(14)22(27)28-2)20-12-25-21-19(10-17(23)13-26(20)21)24-11-15-5-7-29-8-6-15/h3-4,9-10,12-13,15,24H,5-8,11H2,1-2H3
InChIKeyOCNYBUYKFMBPQG-UHFFFAOYSA-N
XLogP4.70
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate with MolForge

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Related Compounds

N-ethyl-4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzamide
CID 70818019
4-(8-amino-6-bromoimidazo[1,2-a]pyridin-3-yl)-N-cyclopropyl-2-methylbenzamide;4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 159768311
N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 66695604
4-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 118650860
6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate
CID 159168405
methyl 2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoate;2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzoic acid
CID 158940379
methyl 4-[6-(3-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 70818254
methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate
CID 70873982
methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
CID 43714476
4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 160810981
N-cyclopropyl-4-[3-[4-(cyclopropylcarbamoyl)phenyl]-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-6-yl]benzamide
CID 66603602
2-cyclopropyl-1-[4-[6-(3-hydroxypropyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylphenyl]ethanone
CID 159706472

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate (CID 70818314) is methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Br)cn23)cc1C.
What is the InChIKey of methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
The InChIKey is OCNYBUYKFMBPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-14-9-16(3-4-18(14)22(27)28-2)20-12-25-21-19(10-17(23)13-26(20)21)24-11-15-5-7-29-8-6-15/h3-4,9-10,12-13,15,24H,5-8,11H2,1-2H3.
What are the key properties of methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate?
methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate has a molecular weight of 458.36 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate is sourced from PubChem (CID 70818314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).