3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol

C63H66Cl2N22O9 — CID 167681775

IUPAC3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol
SMILESCNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.CNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.COc1cc(C(=O)O)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.OC[C@@H]1CCCN1
InChIInChI=1S/C23H26N8O3.C18H16ClN7O2.C17H13ClN6O3.C5H11NO/c1-24-22(33)15-9-17(11-18(10-15)34-2)29-12-20(25-14-29)26-21-19-6-4-8-31(19)28-23(27-21)30-7-3-5-16(30)13-32;1-20-17(27)11-6-12(8-13(7-11)28-2)25-9-15(21-10-25)22-16-14-4-3-5-26(14)24-18(19)23-16;1-27-12-6-10(16(25)26)5-11(7-12)23-8-14(19-9-23)20-15-13-3-2-4-24(13)22-17(18)21-15;7-4-5-2-1-3-6-5/h4,6,8-12,14,16,32H,3,5,7,13H2,1-2H3,(H,24,33)(H,26,27,28);3-10H,1-2H3,(H,20,27)(H,22,23,24);2-9H,1H3,(H,25,26)(H,20,21,22);5-7H,1-4H2/t16-;;;5-/m0..0/s1
InChIKeyVQLNEVJIJKMUAU-GCONBHGSSA-N
MW1346.27 g/mol
LogP7.42
Rot. Bonds18

About 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol

3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167681775) has the molecular formula C63H66Cl2N22O9 and a molecular weight of 1346.27 g/mol. Its IUPAC name is 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol
PubChem CID167681775
Molecular FormulaC63H66Cl2N22O9
Molecular Weight1346.27 g/mol
Exact Mass1344.48
IUPAC Name3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol
SMILESCNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.CNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.COc1cc(C(=O)O)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.OC[C@@H]1CCCN1
InChIInChI=1S/C23H26N8O3.C18H16ClN7O2.C17H13ClN6O3.C5H11NO/c1-24-22(33)15-9-17(11-18(10-15)34-2)29-12-20(25-14-29)26-21-19-6-4-8-31(19)28-23(27-21)30-7-3-5-16(30)13-32;1-20-17(27)11-6-12(8-13(7-11)28-2)25-9-15(21-10-25)22-16-14-4-3-5-26(14)24-18(19)23-16;1-27-12-6-10(16(25)26)5-11(7-12)23-8-14(19-9-23)20-15-13-3-2-4-24(13)22-17(18)21-15;7-4-5-2-1-3-6-5/h4,6,8-12,14,16,32H,3,5,7,13H2,1-2H3,(H,24,33)(H,26,27,28);3-10H,1-2H3,(H,20,27)(H,22,23,24);2-9H,1H3,(H,25,26)(H,20,21,22);5-7H,1-4H2/t16-;;;5-/m0..0/s1
InChIKeyVQLNEVJIJKMUAU-GCONBHGSSA-N
XLogP7.42
TPSA359.04 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001346.27
LogP ≤ 57.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Analyze 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

((S)-2-(hydroxymethyl)pyrrolidin-1-yl)(3-(4-((2-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-1H-imidazol-1-yl)-5-methoxyphenyl)methanone
CID 137363284
(S)-3-(4-((2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-1H-imidazol-1-yl)-5-methoxy-N-methylbenzamide
CID 137363521
(S)-3-(4-((2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-1H-imidazol-1-yl)-5-methoxy-N,N-dimethylbenzamide
CID 142498673
(S)-methyl 3-(4-((2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-1H-imidazol-1-yl)-5-methoxybenzoate
CID 142498702
(S)-3-(4-((2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-1H-imidazol-1-yl)-5-methoxybenzamide
CID 153526596
2-chloro-N-[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine;[(2S)-1-[4-[[1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
CID 167546762
[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
CID 167549187
acetyl 2,2,2-trifluoroacetate;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzonitrile;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenol;pyridine;[(2S)-pyrrolidin-2-yl]methanol
CID 167594603
[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;[(2S)-1-[2-[[1-(3,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol;1-[3-methyl-5-(trifluoromethoxy)phenyl]imidazol-4-amine
CID 167642695
[2-(Hydroxymethyl)pyrrolidin-1-yl]-[3-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxyphenyl]methanone
CID 137363285
3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N,N-dimethylbenzamide
CID 137363485
3-[4-[(2-Chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid
CID 137363497

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol (CID 167681775) is 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol is CNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.CNC(=O)c1cc(OC)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.COc1cc(C(=O)O)cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.OC[C@@H]1CCCN1.
What is the InChIKey of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is VQLNEVJIJKMUAU-GCONBHGSSA-N. The full InChI is InChI=1S/C23H26N8O3.C18H16ClN7O2.C17H13ClN6O3.C5H11NO/c1-24-22(33)15-9-17(11-18(10-15)34-2)29-12-20(25-14-29)26-21-19-6-4-8-31(19)28-23(27-21)30-7-3-5-16(30)13-32;1-20-17(27)11-6-12(8-13(7-11)28-2)25-9-15(21-10-25)22-16-14-4-3-5-26(14)24-18(19)23-16;1-27-12-6-10(16(25)26)5-11(7-12)23-8-14(19-9-23)20-15-13-3-2-4-24(13)22-17(18)21-15;7-4-5-2-1-3-6-5/h4,6,8-12,14,16,32H,3,5,7,13H2,1-2H3,(H,24,33)(H,26,27,28);3-10H,1-2H3,(H,20,27)(H,22,23,24);2-9H,1H3,(H,25,26)(H,20,21,22);5-7H,1-4H2/t16-;;;5-/m0..0/s1.
What are the key properties of 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol?
3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1346.27 g/mol, XLogP of 7.42, 18 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxybenzoic acid;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-5-methoxy-N-methylbenzamide;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167681775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).