ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine

C54H62N12O5 — CID 159757377

IUPACethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine
SMILESCCOC(=O)c1ccc(-n2c(C)nc3ccc(-c4ccncc4)nc32)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(C(=O)NCCCN2CCOCC2)cc1.NCCCN1CCOCC1
InChIInChI=1S/C26H28N6O2.C21H18N4O2.C7H16N2O/c1-19-29-24-8-7-23(20-9-12-27-13-10-20)30-25(24)32(19)22-5-3-21(4-6-22)26(33)28-11-2-14-31-15-17-34-18-16-31;1-3-27-21(26)16-4-6-17(7-5-16)25-14(2)23-19-9-8-18(24-20(19)25)15-10-12-22-13-11-15;8-2-1-3-9-4-6-10-7-5-9/h3-10,12-13H,2,11,14-18H2,1H3,(H,28,33);4-13H,3H2,1-2H3;1-8H2
InChIKeyNELCLSHPHHNSLD-UHFFFAOYSA-N
MW959.17 g/mol
LogP6.88
Rot. Bonds14

About ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine

ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine (PubChem CID 159757377) has the molecular formula C54H62N12O5 and a molecular weight of 959.17 g/mol. Its IUPAC name is ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine.

Molecular Properties

Compound Nameethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine
PubChem CID159757377
Molecular FormulaC54H62N12O5
Molecular Weight959.17 g/mol
Exact Mass958.50
IUPAC Nameethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine
SMILESCCOC(=O)c1ccc(-n2c(C)nc3ccc(-c4ccncc4)nc32)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(C(=O)NCCCN2CCOCC2)cc1.NCCCN1CCOCC1
InChIInChI=1S/C26H28N6O2.C21H18N4O2.C7H16N2O/c1-19-29-24-8-7-23(20-9-12-27-13-10-20)30-25(24)32(19)22-5-3-21(4-6-22)26(33)28-11-2-14-31-15-17-34-18-16-31;1-3-27-21(26)16-4-6-17(7-5-16)25-14(2)23-19-9-8-18(24-20(19)25)15-10-12-22-13-11-15;8-2-1-3-9-4-6-10-7-5-9/h3-10,12-13H,2,11,14-18H2,1H3,(H,28,33);4-13H,3H2,1-2H3;1-8H2
InChIKeyNELCLSHPHHNSLD-UHFFFAOYSA-N
XLogP6.88
TPSA193.56 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.17
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine with MolForge

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Related Compounds

(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630364
methyl 4-(3-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)ureido)benzoate
CID 44187951
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630358
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630359
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-propan-2-yloxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630360
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630365
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-pentoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630366
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630367
Methyl 4-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-ylamino)benzoate
CID 16021727
Ethyl 4-[[2-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)phenyl]acetyl]amino]benzoate
CID 16022221
Benzyl 5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoate
CID 44281854
1-{1-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid methyl ester
CID 44293816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine?
The IUPAC name of ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine (CID 159757377) is ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine.
What is the SMILES notation for ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine?
The canonical SMILES for ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine is CCOC(=O)c1ccc(-n2c(C)nc3ccc(-c4ccncc4)nc32)cc1.Cc1nc2ccc(-c3ccncc3)nc2n1-c1ccc(C(=O)NCCCN2CCOCC2)cc1.NCCCN1CCOCC1.
What is the InChIKey of ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine?
The InChIKey is NELCLSHPHHNSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.C21H18N4O2.C7H16N2O/c1-19-29-24-8-7-23(20-9-12-27-13-10-20)30-25(24)32(19)22-5-3-21(4-6-22)26(33)28-11-2-14-31-15-17-34-18-16-31;1-3-27-21(26)16-4-6-17(7-5-16)25-14(2)23-19-9-8-18(24-20(19)25)15-10-12-22-13-11-15;8-2-1-3-9-4-6-10-7-5-9/h3-10,12-13H,2,11,14-18H2,1H3,(H,28,33);4-13H,3H2,1-2H3;1-8H2.
What are the key properties of ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine?
ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine has a molecular weight of 959.17 g/mol, XLogP of 6.88, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide;3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 159757377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).