methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate

C28H24N6O3 — CID 58345192

IUPACmethyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(C)cnc43)cc2)c1
InChIInChI=1S/C28H24N6O3/c1-17-13-23-26(31-15-17)34(25(33-23)22-7-4-12-30-24(22)29)21-10-8-18(9-11-21)16-32-27(35)19-5-3-6-20(14-19)28(36)37-2/h3-15H,16H2,1-2H3,(H2,29,30)(H,32,35)
InChIKeyDIJREGGJSUDMAO-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.09
Rot. Bonds6

About methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate

methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate (PubChem CID 58345192) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate
PubChem CID58345192
Molecular FormulaC28H24N6O3
Molecular Weight492.54 g/mol
Exact Mass492.19
IUPAC Namemethyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(C)cnc43)cc2)c1
InChIInChI=1S/C28H24N6O3/c1-17-13-23-26(31-15-17)34(25(33-23)22-7-4-12-30-24(22)29)21-10-8-18(9-11-21)16-32-27(35)19-5-3-6-20(14-19)28(36)37-2/h3-15H,16H2,1-2H3,(H2,29,30)(H,32,35)
InChIKeyDIJREGGJSUDMAO-UHFFFAOYSA-N
XLogP4.09
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 58345275
N-[[4-[2-(2-amino-3-pyridinyl)-5,6-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
CID 58344978
N-[[4-[2-(2-amino-3-pyridinyl)-6-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 58345314
3-[3-[4-(aminomethyl)phenyl]-6-methylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine;hydrochloride
CID 67304551
N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-formyl-4-hydroxybenzamide
CID 169175528
N-[[4-[5-(2-aminophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 58344965
N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-(trifluoromethoxy)benzamide
CID 58345113
N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-cyanopyridine-2-carboxamide
CID 171494297
methyl 4-[2-(2-amino-3-pyridinyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]benzoate
CID 171494970
N-[[4-[2-(2-amino-3-pyridinyl)-5-thiophen-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 58344926
N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide
CID 58345214
[4-[2-(2-amino-3-pyridinyl)-6-fluoroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate
CID 171495972

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate (CID 58345192) is methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(C)cnc43)cc2)c1.
What is the InChIKey of methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate?
The InChIKey is DIJREGGJSUDMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c1-17-13-23-26(31-15-17)34(25(33-23)22-7-4-12-30-24(22)29)21-10-8-18(9-11-21)16-32-27(35)19-5-3-6-20(14-19)28(36)37-2/h3-15H,16H2,1-2H3,(H2,29,30)(H,32,35).
What are the key properties of methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate?
methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate has a molecular weight of 492.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methylcarbamoyl]benzoate is sourced from PubChem (CID 58345192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).