(4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol

C80H123Cl3N28O12 — CID 167531803

About (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol

(4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167531803) has the molecular formula C80H123Cl3N28O12 and a molecular weight of 1775.41 g/mol. Its IUPAC name is (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167531803
• Molecular Formula: C80H123Cl3N28O12
• Molecular Weight: 1775.41 g/mol
• Exact Mass: 1772.89
• IUPAC Name: (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: C.CO.Clc1nc(Cl)c2cccn2n1.NC1CCC(CO)CC1.Nc1cn(C2CCC(CO)CC2)cn1.Nc1cn(C2CCC(CO)CC2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OCC1CCC(n2cnc(Nc3nc(Cl)nn4cccc34)c2)CC1.OCC1CCC(n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)CC1.OC[C@@H]1CCCN1.[H][H]
• InChI: InChI=1S/C21H29N7O2.C16H19ClN6O.2C10H17N3O.C7H15NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.CH4.H2/c29-12-15-5-7-16(8-6-15)26-11-19(22-14-26)23-20-18-4-2-10-28(18)25-21(24-20)27-9-1-3-17(27)13-30;17-16-20-15(13-2-1-7-23(13)21-16)19-14-8-22(10-18-14)12-5-3-11(9-24)4-6-12;2*11-10-5-13(7-12-10)9-3-1-8(6-14)2-4-9;8-7-3-1-6(5-9)2-4-7;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;;/h2,4,10-11,14-17,29-30H,1,3,5-9,12-13H2,(H,23,24,25);1-2,7-8,10-12,24H,3-6,9H2,(H,19,20,21);2*5,7-9,14H,1-4,6,11H2;6-7,9H,1-5,8H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H4;1H/t15?,16?,17-;;;;;;5-;;;;/m0.....0..../s1
• InChIKey: ABLRMRHZFOZYRL-PBLWZEHFSA-N
• XLogP: 10.36
• TPSA: 545.18 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1775.41
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

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 (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

The IUPAC name of (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol (CID 167531803) is (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol.

What is the SMILES notation for (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

The canonical SMILES for (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol is C.CO.Clc1nc(Cl)c2cccn2n1.NC1CCC(CO)CC1.Nc1cn(C2CCC(CO)CC2)cn1.Nc1cn(C2CCC(CO)CC2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OCC1CCC(n2cnc(Nc3nc(Cl)nn4cccc34)c2)CC1.OCC1CCC(n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)CC1.OC[C@@H]1CCCN1.[H][H].

What is the InChIKey of (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

The InChIKey is ABLRMRHZFOZYRL-PBLWZEHFSA-N. The full InChI is InChI=1S/C21H29N7O2.C16H19ClN6O.2C10H17N3O.C7H15NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.CH4.H2/c29-12-15-5-7-16(8-6-15)26-11-19(22-14-26)23-20-18-4-2-10-28(18)25-21(24-20)27-9-1-3-17(27)13-30;17-16-20-15(13-2-1-7-23(13)21-16)19-14-8-22(10-18-14)12-5-3-11(9-24)4-6-12;2*11-10-5-13(7-12-10)9-3-1-8(6-14)2-4-9;8-7-3-1-6(5-9)2-4-7;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;;/h2,4,10-11,14-17,29-30H,1,3,5-9,12-13H2,(H,23,24,25);1-2,7-8,10-12,24H,3-6,9H2,(H,19,20,21);2*5,7-9,14H,1-4,6,11H2;6-7,9H,1-5,8H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;1H4;1H/t15?,16?,17-;;;;;;5-;;;;/m0.....0..../s1.

What are the key properties of (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol?

(4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1775.41 g/mol, XLogP of 10.36, 18 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminocyclohexyl)methanol;bis([4-(4-aminoimidazol-1-yl)cyclohexyl]methanol);[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]methanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]methanol;methane;methanol;molecular hydrogen;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167531803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).