3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol

C59H60Cl3IN23O5- — CID 167589381

IUPAC3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol
SMILESClc1nc(Cl)c2cccn2n1.NC(=O)c1cccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.NC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.N[I-]Cc1cn(-c2cccc(C(N)=O)c2)cn1.OC[C@@H]1CCCN1
InChIInChI=1S/C21H22N8O2.C16H12ClN7O.C11H12IN4O.C6H3Cl2N3.C5H11NO/c22-19(31)14-4-1-5-15(10-14)27-11-18(23-13-27)24-20-17-7-3-9-29(17)26-21(25-20)28-8-2-6-16(28)12-30;17-16-21-15(12-5-2-6-24(12)22-16)20-13-8-23(9-19-13)11-4-1-3-10(7-11)14(18)25;13-11(17)8-2-1-3-10(4-8)16-6-9(5-12-14)15-7-16;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h1,3-5,7,9-11,13,16,30H,2,6,8,12H2,(H2,22,31)(H,24,25,26);1-9H,(H2,18,25)(H,20,21,22);1-4,6-7H,5,14H2,(H2,13,17);1-3H;5-7H,1-4H2/q;;-1;;/t16-;;;;5-/m0...0/s1
InChIKeyPXGMKGOHPHILLA-ZADWPAQNSA-N
MW1404.55 g/mol
LogP3.33
Rot. Bonds15

About 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol

3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167589381) has the molecular formula C59H60Cl3IN23O5- and a molecular weight of 1404.55 g/mol. Its IUPAC name is 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol
PubChem CID167589381
Molecular FormulaC59H60Cl3IN23O5-
Molecular Weight1404.55 g/mol
Exact Mass1402.33
IUPAC Name3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol
SMILESClc1nc(Cl)c2cccn2n1.NC(=O)c1cccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.NC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.N[I-]Cc1cn(-c2cccc(C(N)=O)c2)cn1.OC[C@@H]1CCCN1
InChIInChI=1S/C21H22N8O2.C16H12ClN7O.C11H12IN4O.C6H3Cl2N3.C5H11NO/c22-19(31)14-4-1-5-15(10-14)27-11-18(23-13-27)24-20-17-7-3-9-29(17)26-21(25-20)28-8-2-6-16(28)12-30;17-16-21-15(12-5-2-6-24(12)22-16)20-13-8-23(9-19-13)11-4-1-3-10(7-11)14(18)25;13-11(17)8-2-1-3-10(4-8)16-6-9(5-12-14)15-7-16;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h1,3-5,7,9-11,13,16,30H,2,6,8,12H2,(H2,22,31)(H,24,25,26);1-9H,(H2,18,25)(H,20,21,22);1-4,6-7H,5,14H2,(H2,13,17);1-3H;5-7H,1-4H2/q;;-1;;/t16-;;;;5-/m0...0/s1
InChIKeyPXGMKGOHPHILLA-ZADWPAQNSA-N
XLogP3.33
TPSA379.11 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.55
LogP ≤ 53.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol (CID 167589381) is 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol is Clc1nc(Cl)c2cccn2n1.NC(=O)c1cccc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.NC(=O)c1cccc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.N[I-]Cc1cn(-c2cccc(C(N)=O)c2)cn1.OC[C@@H]1CCCN1.
What is the InChIKey of 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is PXGMKGOHPHILLA-ZADWPAQNSA-N. The full InChI is InChI=1S/C21H22N8O2.C16H12ClN7O.C11H12IN4O.C6H3Cl2N3.C5H11NO/c22-19(31)14-4-1-5-15(10-14)27-11-18(23-13-27)24-20-17-7-3-9-29(17)26-21(25-20)28-8-2-6-16(28)12-30;17-16-21-15(12-5-2-6-24(12)22-16)20-13-8-23(9-19-13)11-4-1-3-10(7-11)14(18)25;13-11(17)8-2-1-3-10(4-8)16-6-9(5-12-14)15-7-16;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5/h1,3-5,7,9-11,13,16,30H,2,6,8,12H2,(H2,22,31)(H,24,25,26);1-9H,(H2,18,25)(H,20,21,22);1-4,6-7H,5,14H2,(H2,13,17);1-3H;5-7H,1-4H2/q;;-1;;/t16-;;;;5-/m0...0/s1.
What are the key properties of 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol?
3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1404.55 g/mol, XLogP of 3.33, 15 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminoiodanuidylmethyl)imidazol-1-yl]benzamide;3-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]benzamide;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;3-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]benzamide;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167589381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).