4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid

C41H32N4O5 — CID 167713212

IUPAC4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid
SMILESO=C(O)c1ccc(Nc2c(-c3ccc(CCOCc4ccc(-c5ccccn5)cc4)cc3)nc3cc(-c4ccccc4)ccn23)cc1C(=O)O
InChIInChI=1S/C41H32N4O5/c46-40(47)34-18-17-33(25-35(34)41(48)49)43-39-38(44-37-24-32(19-22-45(37)39)29-6-2-1-3-7-29)31-15-9-27(10-16-31)20-23-50-26-28-11-13-30(14-12-28)36-8-4-5-21-42-36/h1-19,21-22,24-25,43H,20,23,26H2,(H,46,47)(H,48,49)
InChIKeyZNDWCDSQYLVCOS-UHFFFAOYSA-N
MW660.73 g/mol
LogP8.63
Rot. Bonds12

About 4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid

4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid (PubChem CID 167713212) has the molecular formula C41H32N4O5 and a molecular weight of 660.73 g/mol. Its IUPAC name is 4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid.

Molecular Properties

Compound Name4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid
PubChem CID167713212
Molecular FormulaC41H32N4O5
Molecular Weight660.73 g/mol
Exact Mass660.24
IUPAC Name4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid
SMILESO=C(O)c1ccc(Nc2c(-c3ccc(CCOCc4ccc(-c5ccccn5)cc4)cc3)nc3cc(-c4ccccc4)ccn23)cc1C(=O)O
InChIInChI=1S/C41H32N4O5/c46-40(47)34-18-17-33(25-35(34)41(48)49)43-39-38(44-37-24-32(19-22-45(37)39)29-6-2-1-3-7-29)31-15-9-27(10-16-31)20-23-50-26-28-11-13-30(14-12-28)36-8-4-5-21-42-36/h1-19,21-22,24-25,43H,20,23,26H2,(H,46,47)(H,48,49)
InChIKeyZNDWCDSQYLVCOS-UHFFFAOYSA-N
XLogP8.63
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[[2-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)phenyl]acetyl]amino]benzoate
CID 16022221
Cyclohexyl 2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
CID 44157198
methyl 2-[2-amino-5-(3-phenylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 44528696
2-(Dimethylamino)ethyl 4-[[2-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-9-methylpurin-6-yl]amino]benzoate
CID 90656054
4-[[3-[8-(4-Tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid
CID 90656833
Methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate
CID 71138092
4-[(2-Phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid
CID 155818513
2-[[4-(6-Methylimidazo[1,2-a]pyridin-2-yl)phenyl]carbamoyl]benzoic acid
CID 10340524
3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid
CID 44527656
benzyl 8-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
CID 137631074
ethyl 3-[[1-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoate
CID 137631090
US11098041, Example 96
CID 121249688

Frequently Asked Questions

What is the IUPAC name of 4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid?
The IUPAC name of 4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid (CID 167713212) is 4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid.
What is the SMILES notation for 4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid?
The canonical SMILES for 4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid is O=C(O)c1ccc(Nc2c(-c3ccc(CCOCc4ccc(-c5ccccn5)cc4)cc3)nc3cc(-c4ccccc4)ccn23)cc1C(=O)O.
What is the InChIKey of 4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid?
The InChIKey is ZNDWCDSQYLVCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N4O5/c46-40(47)34-18-17-33(25-35(34)41(48)49)43-39-38(44-37-24-32(19-22-45(37)39)29-6-2-1-3-7-29)31-15-9-27(10-16-31)20-23-50-26-28-11-13-30(14-12-28)36-8-4-5-21-42-36/h1-19,21-22,24-25,43H,20,23,26H2,(H,46,47)(H,48,49).
What are the key properties of 4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid?
4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid has a molecular weight of 660.73 g/mol, XLogP of 8.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-phenyl-2-[4-[2-[(4-pyridin-2-ylphenyl)methoxy]ethyl]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]phthalic acid is sourced from PubChem (CID 167713212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).