6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol

C80H111Cl3N28O14 — CID 167572673

About 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol

6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167572673) has the molecular formula C80H111Cl3N28O14 and a molecular weight of 1795.31 g/mol. Its IUPAC name is 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167572673
• Molecular Formula: C80H111Cl3N28O14
• Molecular Weight: 1795.31 g/mol
• Exact Mass: 1792.79
• IUPAC Name: 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: C.CO.Clc1nc(Cl)c2cccn2n1.NC1CC2(C1)CC(O)C2.Nc1cn(C2CC3(CC(O)C3)C2)cn1.O=[N+]([O-])c1cn(C2CC3(CC(O)C3)C2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC1CC2(C1)CC(n1cnc(Nc3nc(Cl)nn4cccc34)c1)C2.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(C3CC4(CC(O)C4)C3)cn2)c2cccn2n1.[H][H]
• InChI: InChI=1S/C21H27N7O2.C16H17ClN6O.C10H13N3O3.C10H15N3O.C7H13NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.CH4.H2/c29-12-14-3-1-5-27(14)20-24-19(17-4-2-6-28(17)25-20)23-18-11-26(13-22-18)15-7-21(8-15)9-16(30)10-21;17-15-20-14(12-2-1-3-23(12)21-15)19-13-8-22(9-18-13)10-4-16(5-10)6-11(24)7-16;14-8-3-10(4-8)1-7(2-10)12-5-9(11-6-12)13(15)16;11-9-5-13(6-12-9)7-1-10(2-7)3-8(14)4-10;8-5-1-7(2-5)3-6(9)4-7;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;;/h2,4,6,11,13-16,29-30H,1,3,5,7-10,12H2,(H,23,24,25);1-3,8-11,24H,4-7H2,(H,19,20,21);5-8,14H,1-4H2;5-8,14H,1-4,11H2;5-6,9H,1-4,8H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H4;1H/t14-,15?,16?,21?;;;;;;5-;;;;/m0.....0..../s1
• InChIKey: GCQZENFTQZORHY-GZLYFBAVSA-N
• XLogP: 9.45
• TPSA: 562.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1795.31
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol?

The IUPAC name of 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol (CID 167572673) is 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol?

The canonical SMILES for 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol is C.CO.Clc1nc(Cl)c2cccn2n1.NC1CC2(C1)CC(O)C2.Nc1cn(C2CC3(CC(O)C3)C2)cn1.O=[N+]([O-])c1cn(C2CC3(CC(O)C3)C2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OC1CC2(C1)CC(n1cnc(Nc3nc(Cl)nn4cccc34)c1)C2.OC[C@@H]1CCCN1.OC[C@@H]1CCCN1c1nc(Nc2cn(C3CC4(CC(O)C4)C3)cn2)c2cccn2n1.[H][H].

What is the InChIKey of 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol?

The InChIKey is GCQZENFTQZORHY-GZLYFBAVSA-N. The full InChI is InChI=1S/C21H27N7O2.C16H17ClN6O.C10H13N3O3.C10H15N3O.C7H13NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.CH4.H2/c29-12-14-3-1-5-27(14)20-24-19(17-4-2-6-28(17)25-20)23-18-11-26(13-22-18)15-7-21(8-15)9-16(30)10-21;17-15-20-14(12-2-1-3-23(12)21-15)19-13-8-22(9-18-13)10-4-16(5-10)6-11(24)7-16;14-8-3-10(4-8)1-7(2-10)12-5-9(11-6-12)13(15)16;11-9-5-13(6-12-9)7-1-10(2-7)3-8(14)4-10;8-5-1-7(2-5)3-6(9)4-7;7-5-4-2-1-3-11(4)10-6(8)9-5;7-4-5-2-1-3-6-5;8-6(9)3-1-5(2-4-3)7(10)11;1-2;;/h2,4,6,11,13-16,29-30H,1,3,5,7-10,12H2,(H,23,24,25);1-3,8-11,24H,4-7H2,(H,19,20,21);5-8,14H,1-4H2;5-8,14H,1-4,11H2;5-6,9H,1-4,8H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H4;1H/t14-,15?,16?,21?;;;;;;5-;;;;/m0.....0..../s1.

What are the key properties of 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol?

6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1795.31 g/mol, XLogP of 9.45, 14 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-aminoimidazol-1-yl)spiro[3.3]heptan-2-ol;6-aminospiro[3.3]heptan-2-ol;6-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;6-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]spiro[3.3]heptan-2-ol;methane;methanol;molecular hydrogen;6-(4-nitroimidazol-1-yl)spiro[3.3]heptan-2-ol;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167572673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).