methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate

C25H17N3O2 — CID 164601178

IUPACmethyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate
SMILESC#Cc1ccc(-c2nc3ccc(C#C)cn3c2Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C25H17N3O2/c1-4-17-6-9-19(10-7-17)23-24(28-16-18(5-2)8-15-22(28)27-23)26-21-13-11-20(12-14-21)25(29)30-3/h1-2,6-16,26H,3H3
InChIKeyFQDISWNSSWVFKI-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.49
Rot. Bonds4

About methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate

methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate (PubChem CID 164601178) has the molecular formula C25H17N3O2 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate
PubChem CID164601178
Molecular FormulaC25H17N3O2
Molecular Weight391.43 g/mol
Exact Mass391.13
IUPAC Namemethyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate
SMILESC#Cc1ccc(-c2nc3ccc(C#C)cn3c2Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C25H17N3O2/c1-4-17-6-9-19(10-7-17)23-24(28-16-18(5-2)8-15-22(28)27-23)26-21-13-11-20(12-14-21)25(29)30-3/h1-2,6-16,26H,3H3
InChIKeyFQDISWNSSWVFKI-UHFFFAOYSA-N
XLogP4.49
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-(3-anilinoimidazo[1,2-a]pyridin-2-yl)benzoate
CID 164601102
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[3-(4-ethoxycarbonylanilino)imidazo[1,2-a]pyrazin-2-yl]benzoate
CID 53207832
methyl 3-(4-methoxyanilino)-2-(2-methyl-1H-imidazol-5-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 155552323
6-bromo-2-(4-methoxyphenyl)-N-(4-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 7338761
methyl 4-[3-(1,3-benzodioxol-5-ylamino)imidazo[1,2-a]pyrazin-2-yl]benzoate
CID 53003281
methyl 4-[[7-cyano-2-(4-methylsulfanylphenyl)-5H-imidazo[1,2-b]pyrazol-3-yl]amino]benzoate
CID 67284900
ethyl 4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyrazin-3-yl]amino]benzoate
CID 175772540
4-[3-(4-ethoxyanilino)imidazo[1,2-a]pyrazin-2-yl]benzoic acid
CID 53208276
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
methyl 4-[(7-cyano-2-phenyl-5H-imidazo[1,2-b]pyrazol-3-yl)amino]benzoate
CID 67285242
methyl 2-[[2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]benzoate
CID 77134897

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate (CID 164601178) is methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate is C#Cc1ccc(-c2nc3ccc(C#C)cn3c2Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate?
The InChIKey is FQDISWNSSWVFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O2/c1-4-17-6-9-19(10-7-17)23-24(28-16-18(5-2)8-15-22(28)27-23)26-21-13-11-20(12-14-21)25(29)30-3/h1-2,6-16,26H,3H3.
What are the key properties of methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate?
methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-ethynyl-2-(4-ethynylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]benzoate is sourced from PubChem (CID 164601178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).