7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide

C65H74N14O6 — CID 87891730

IUPAC7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCc1c(CN2CCC[C@@H]2CO)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12.CCc1c(CN[C@H](CO)c2ccccc2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12
InChIInChI=1S/C34H37N7O3.C31H37N7O3/c1-2-26-24(19-36-29(21-42)22-7-4-3-5-8-22)9-6-10-28(26)38-30-27(32(35)43)20-37-34-31(30)39-33(40-34)23-11-13-25(14-12-23)41-15-17-44-18-16-41;1-2-24-21(18-38-12-4-6-23(38)19-39)5-3-7-26(24)34-27-25(29(32)40)17-33-31-28(27)35-30(36-31)20-8-10-22(11-9-20)37-13-15-41-16-14-37/h3-14,20,29,36,42H,2,15-19,21H2,1H3,(H2,35,43)(H2,37,38,39,40);3,5,7-11,17,23,39H,2,4,6,12-16,18-19H2,1H3,(H2,32,40)(H2,33,34,35,36)/t29-;23-/m11/s1
InChIKeyYYBFRPKKWQGXQZ-OKZYKEGESA-N
MW1147.40 g/mol
LogP8.51
Rot. Bonds20

About 7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide

7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 87891730) has the molecular formula C65H74N14O6 and a molecular weight of 1147.40 g/mol. Its IUPAC name is 7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID87891730
Molecular FormulaC65H74N14O6
Molecular Weight1147.40 g/mol
Exact Mass1146.59
IUPAC Name7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCc1c(CN2CCC[C@@H]2CO)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12.CCc1c(CN[C@H](CO)c2ccccc2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12
InChIInChI=1S/C34H37N7O3.C31H37N7O3/c1-2-26-24(19-36-29(21-42)22-7-4-3-5-8-22)9-6-10-28(26)38-30-27(32(35)43)20-37-34-31(30)39-33(40-34)23-11-13-25(14-12-23)41-15-17-44-18-16-41;1-2-24-21(18-38-12-4-6-23(38)19-39)5-3-7-26(24)34-27-25(29(32)40)17-33-31-28(27)35-30(36-31)20-8-10-22(11-9-20)37-13-15-41-16-14-37/h3-14,20,29,36,42H,2,15-19,21H2,1H3,(H2,35,43)(H2,37,38,39,40);3,5,7-11,17,23,39H,2,4,6,12-16,18-19H2,1H3,(H2,32,40)(H2,33,34,35,36)/t29-;23-/m11/s1
InChIKeyYYBFRPKKWQGXQZ-OKZYKEGESA-N
XLogP8.51
TPSA274.05 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001147.40
LogP ≤ 58.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide (CID 87891730) is 7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide is CCc1c(CN2CCC[C@@H]2CO)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12.CCc1c(CN[C@H](CO)c2ccccc2)cccc1Nc1c(C(N)=O)cnc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c12.
What is the InChIKey of 7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is YYBFRPKKWQGXQZ-OKZYKEGESA-N. The full InChI is InChI=1S/C34H37N7O3.C31H37N7O3/c1-2-26-24(19-36-29(21-42)22-7-4-3-5-8-22)9-6-10-28(26)38-30-27(32(35)43)20-37-34-31(30)39-33(40-34)23-11-13-25(14-12-23)41-15-17-44-18-16-41;1-2-24-21(18-38-12-4-6-23(38)19-39)5-3-7-26(24)34-27-25(29(32)40)17-33-31-28(27)35-30(36-31)20-8-10-22(11-9-20)37-13-15-41-16-14-37/h3-14,20,29,36,42H,2,15-19,21H2,1H3,(H2,35,43)(H2,37,38,39,40);3,5,7-11,17,23,39H,2,4,6,12-16,18-19H2,1H3,(H2,32,40)(H2,33,34,35,36)/t29-;23-/m11/s1.
What are the key properties of 7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide?
7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 1147.40 g/mol, XLogP of 8.51, 20 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-ethyl-3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]-2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 87891730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).