4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C21H21BrN4O3 — CID 171531880

IUPAC4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCCOc1c(C#CCNc2ccc(C(=O)NC)cc2OC)nc2c(Br)cccn12
InChIInChI=1S/C21H21BrN4O3/c1-4-29-21-17(25-19-15(22)7-6-12-26(19)21)8-5-11-24-16-10-9-14(20(27)23-2)13-18(16)28-3/h6-7,9-10,12-13,24H,4,11H2,1-3H3,(H,23,27)
InChIKeyWOFMTULAGNIPEO-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.33
Rot. Bonds6

About 4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 171531880) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID171531880
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCCOc1c(C#CCNc2ccc(C(=O)NC)cc2OC)nc2c(Br)cccn12
InChIInChI=1S/C21H21BrN4O3/c1-4-29-21-17(25-19-15(22)7-6-12-26(19)21)8-5-11-24-16-10-9-14(20(27)23-2)13-18(16)28-3/h6-7,9-10,12-13,24H,4,11H2,1-3H3,(H,23,27)
InChIKeyWOFMTULAGNIPEO-UHFFFAOYSA-N
XLogP3.33
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[8-bromo-3-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531471
4-[3-[8-bromo-3-(difluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 171531351
4-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]-N-cyclopropyl-3-methoxybenzamide
CID 171531071
3-methoxy-N-methyl-4-[3-[8-(oxetan-3-ylamino)-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
CID 171531178
4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 175555472
3-methoxy-N-methyl-4-[3-[8-[[(4S)-2-oxopiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
CID 171531651
4-(but-2-ynylamino)-3-methoxy-N-methylbenzamide
CID 165372858
3-methoxy-N-methyl-4-[3-[8-[[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
CID 171531242
3-methoxy-N-methyl-4-[3-[8-[[(7R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
CID 171530930
3-methoxy-N-methyl-4-[3-[8-[[(7S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]amino]-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynylamino]benzamide
CID 171531480
4-[3-[8-bromo-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-3-methoxybenzoic acid
CID 178125580
N-[3-[8-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]prop-2-ynyl]-2-methoxy-5-methylsulfonylaniline
CID 171531486

Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 171531880) is 4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CCOc1c(C#CCNc2ccc(C(=O)NC)cc2OC)nc2c(Br)cccn12.
What is the InChIKey of 4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is WOFMTULAGNIPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-4-29-21-17(25-19-15(22)7-6-12-26(19)21)8-5-11-24-16-10-9-14(20(27)23-2)13-18(16)28-3/h6-7,9-10,12-13,24H,4,11H2,1-3H3,(H,23,27).
What are the key properties of 4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 457.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-bromo-3-ethoxyimidazo[1,2-a]pyridin-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 171531880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).