5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol

C76H88Cl3N23O11 — CID 167648976

IUPAC5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(N)c2)cc(C(=O)NCC2CC2)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1
InChIInChI=1S/C27H32N8O4.C22H22ClN7O3.C16H20N4O3.C6H3Cl2N3.C5H11NO/c1-38-22-12-19(11-20(24(22)39-2)26(37)28-13-17-7-8-17)33-14-23(29-16-33)30-25-21-6-4-10-35(21)32-27(31-25)34-9-3-5-18(34)15-36;1-32-17-9-14(8-15(19(17)33-2)21(31)24-10-13-5-6-13)29-11-18(25-12-29)26-20-16-4-3-7-30(16)28-22(23)27-20;1-22-13-6-11(20-8-14(17)19-9-20)5-12(15(13)23-2)16(21)18-7-10-3-4-10;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h4,6,10-12,14,16-18,36H,3,5,7-9,13,15H2,1-2H3,(H,28,37)(H,30,31,32);3-4,7-9,11-13H,5-6,10H2,1-2H3,(H,24,31)(H,26,27,28);5-6,8-10H,3-4,7,17H2,1-2H3,(H,18,21);1-3H;5-7H,1-4H2/t18-;;;;5-/m0...0/s1
InChIKeyQHIXWLYIOLCAJO-RAQPTINYSA-N
MW1606.05 g/mol
LogP9.62
Rot. Bonds25

About 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol

5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167648976) has the molecular formula C76H88Cl3N23O11 and a molecular weight of 1606.05 g/mol. Its IUPAC name is 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol
PubChem CID167648976
Molecular FormulaC76H88Cl3N23O11
Molecular Weight1606.05 g/mol
Exact Mass1603.61
IUPAC Name5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(N)c2)cc(C(=O)NCC2CC2)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1
InChIInChI=1S/C27H32N8O4.C22H22ClN7O3.C16H20N4O3.C6H3Cl2N3.C5H11NO/c1-38-22-12-19(11-20(24(22)39-2)26(37)28-13-17-7-8-17)33-14-23(29-16-33)30-25-21-6-4-10-35(21)32-27(31-25)34-9-3-5-18(34)15-36;1-32-17-9-14(8-15(19(17)33-2)21(31)24-10-13-5-6-13)29-11-18(25-12-29)26-20-16-4-3-7-30(16)28-22(23)27-20;1-22-13-6-11(20-8-14(17)19-9-20)5-12(15(13)23-2)16(21)18-7-10-3-4-10;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h4,6,10-12,14,16-18,36H,3,5,7-9,13,15H2,1-2H3,(H,28,37)(H,30,31,32);3-4,7-9,11-13H,5-6,10H2,1-2H3,(H,24,31)(H,26,27,28);5-6,8-10H,3-4,7,17H2,1-2H3,(H,18,21);1-3H;5-7H,1-4H2/t18-;;;;5-/m0...0/s1
InChIKeyQHIXWLYIOLCAJO-RAQPTINYSA-N
XLogP9.62
TPSA392.52 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds25
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.05
LogP ≤ 59.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

(S)-5-(4-((4-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino)-1H-imidazol-1-yl)-2,3-dimethoxybenzamide
CID 137362789
(S)-N-(cyclopropylmethyl)-3-hydroxy-5-(4-((2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-1H-imidazol-1-yl)-2-methoxybenzamide
CID 142498448
(S)-1-(5-(4-((4-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl)amino)-1H-imidazol-1-yl)-2,3-dimethoxyphenyl)ethanone
CID 142498489
(S)-2-hydroxy-5-(4-((2-(2-(hydroxymethyl)pyrrolidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-1H-imidazol-1-yl)-3-methoxybenzamide
CID 142498785
(S)-1-(4-((1-(3-(cyclopentylcarbamoyl)-4-hydroxy-5-methoxyphenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-2-carboxamide
CID 142498767
5-[4-[[4-[2-(Hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide
CID 137362792
N-(cyclopropylmethyl)-3-hydroxy-5-[4-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2-methoxybenzamide
CID 137363483
5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide
CID 142498379
butane;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-cyclopentyl-2,3-dimethoxybenzamide;ethane
CID 142498602
N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide
CID 166003499
[(1S,2S,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2S,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2S,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
CID 167535042
[(1S,2R,5R)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;[(1S,2R,5R)-3-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)-3-azabicyclo[3.1.0]hexan-2-yl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(1S,2R,5R)-3-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine;hydrochloride
CID 167535044

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol (CID 167648976) is 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(N)c2)cc(C(=O)NCC2CC2)c1OC.COc1cc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC.COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)cc(C(=O)NCC2CC2)c1OC.Clc1nc(Cl)c2cccn2n1.OC[C@@H]1CCCN1.
What is the InChIKey of 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is QHIXWLYIOLCAJO-RAQPTINYSA-N. The full InChI is InChI=1S/C27H32N8O4.C22H22ClN7O3.C16H20N4O3.C6H3Cl2N3.C5H11NO/c1-38-22-12-19(11-20(24(22)39-2)26(37)28-13-17-7-8-17)33-14-23(29-16-33)30-25-21-6-4-10-35(21)32-27(31-25)34-9-3-5-18(34)15-36;1-32-17-9-14(8-15(19(17)33-2)21(31)24-10-13-5-6-13)29-11-18(25-12-29)26-20-16-4-3-7-30(16)28-22(23)27-20;1-22-13-6-11(20-8-14(17)19-9-20)5-12(15(13)23-2)16(21)18-7-10-3-4-10;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h4,6,10-12,14,16-18,36H,3,5,7-9,13,15H2,1-2H3,(H,28,37)(H,30,31,32);3-4,7-9,11-13H,5-6,10H2,1-2H3,(H,24,31)(H,26,27,28);5-6,8-10H,3-4,7,17H2,1-2H3,(H,18,21);1-3H;5-7H,1-4H2/t18-;;;;5-/m0...0/s1.
What are the key properties of 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol?
5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1606.05 g/mol, XLogP of 9.62, 25 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminoimidazol-1-yl)-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;5-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]-N-(cyclopropylmethyl)-2,3-dimethoxybenzamide;N-(cyclopropylmethyl)-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167648976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).