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

C87H139Cl3N28O14 — CID 167602447

IUPAC2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol
SMILESC.C.C.CO.Clc1nc(Cl)c2cccn2n1.NC1CCC(CCO)CC1.Nc1cn(C2CCC(CCO)CC2)cn1.O=[N+]([O-])c1cn(C2CCC(CCO)CC2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OCCC1CCC(n2cnc(Nc3nc(Cl)nn4cccc34)c2)CC1.OCCC1CCC(n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)CC1.OC[C@@H]1CCCN1.[H][H]
InChIInChI=1S/C22H31N7O2.C17H21ClN6O.C11H17N3O3.C11H19N3O.C8H17NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.3CH4.H2/c30-12-9-16-5-7-17(8-6-16)27-13-20(23-15-27)24-21-19-4-2-11-29(19)26-22(25-21)28-10-1-3-18(28)14-31;18-17-21-16(14-2-1-8-24(14)22-17)20-15-10-23(11-19-15)13-5-3-12(4-6-13)7-9-25;15-6-5-9-1-3-10(4-2-9)13-7-11(12-8-13)14(16)17;12-11-7-14(8-13-11)10-3-1-9(2-4-10)5-6-15;9-8-3-1-7(2-4-8)5-6-10;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;;;;/h2,4,11,13,15-18,30-31H,1,3,5-10,12,14H2,(H,24,25,26);1-2,8,10-13,25H,3-7,9H2,(H,20,21,22);7-10,15H,1-6H2;7-10,15H,1-6,12H2;7-8,10H,1-6,9H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;3*1H4;1H/t16?,17?,18-;;;;;;5-;;;;;;/m0.....0....../s1
InChIKeyJXQTXDFVRZTCJU-KVBJMYFFSA-N
MW1907.61 g/mol
LogP13.91
Rot. Bonds24

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

2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167602447) has the molecular formula C87H139Cl3N28O14 and a molecular weight of 1907.61 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol
PubChem CID167602447
Molecular FormulaC87H139Cl3N28O14
Molecular Weight1907.61 g/mol
Exact Mass1905.01
IUPAC Name2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol
SMILESC.C.C.CO.Clc1nc(Cl)c2cccn2n1.NC1CCC(CCO)CC1.Nc1cn(C2CCC(CCO)CC2)cn1.O=[N+]([O-])c1cn(C2CCC(CCO)CC2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OCCC1CCC(n2cnc(Nc3nc(Cl)nn4cccc34)c2)CC1.OCCC1CCC(n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)CC1.OC[C@@H]1CCCN1.[H][H]
InChIInChI=1S/C22H31N7O2.C17H21ClN6O.C11H17N3O3.C11H19N3O.C8H17NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.3CH4.H2/c30-12-9-16-5-7-17(8-6-16)27-13-20(23-15-27)24-21-19-4-2-11-29(19)26-22(25-21)28-10-1-3-18(28)14-31;18-17-21-16(14-2-1-8-24(14)22-17)20-15-10-23(11-19-15)13-5-3-12(4-6-13)7-9-25;15-6-5-9-1-3-10(4-2-9)13-7-11(12-8-13)14(16)17;12-11-7-14(8-13-11)10-3-1-9(2-4-10)5-6-15;9-8-3-1-7(2-4-8)5-6-10;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;;;;/h2,4,11,13,15-18,30-31H,1,3,5-10,12,14H2,(H,24,25,26);1-2,8,10-13,25H,3-7,9H2,(H,20,21,22);7-10,15H,1-6H2;7-10,15H,1-6,12H2;7-8,10H,1-6,9H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;3*1H4;1H/t16?,17?,18-;;;;;;5-;;;;;;/m0.....0....../s1
InChIKeyJXQTXDFVRZTCJU-KVBJMYFFSA-N
XLogP13.91
TPSA562.30 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds24
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001907.61
LogP ≤ 513.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of 2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol (CID 167602447) is 2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for 2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for 2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol is C.C.C.CO.Clc1nc(Cl)c2cccn2n1.NC1CCC(CCO)CC1.Nc1cn(C2CCC(CCO)CC2)cn1.O=[N+]([O-])c1cn(C2CCC(CCO)CC2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.OCCC1CCC(n2cnc(Nc3nc(Cl)nn4cccc34)c2)CC1.OCCC1CCC(n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)CC1.OC[C@@H]1CCCN1.[H][H].
What is the InChIKey of 2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is JXQTXDFVRZTCJU-KVBJMYFFSA-N. The full InChI is InChI=1S/C22H31N7O2.C17H21ClN6O.C11H17N3O3.C11H19N3O.C8H17NO.C6H3Cl2N3.C5H11NO.C3H2N4O4.CH4O.3CH4.H2/c30-12-9-16-5-7-17(8-6-16)27-13-20(23-15-27)24-21-19-4-2-11-29(19)26-22(25-21)28-10-1-3-18(28)14-31;18-17-21-16(14-2-1-8-24(14)22-17)20-15-10-23(11-19-15)13-5-3-12(4-6-13)7-9-25;15-6-5-9-1-3-10(4-2-9)13-7-11(12-8-13)14(16)17;12-11-7-14(8-13-11)10-3-1-9(2-4-10)5-6-15;9-8-3-1-7(2-4-8)5-6-10;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;;;;/h2,4,11,13,15-18,30-31H,1,3,5-10,12,14H2,(H,24,25,26);1-2,8,10-13,25H,3-7,9H2,(H,20,21,22);7-10,15H,1-6H2;7-10,15H,1-6,12H2;7-8,10H,1-6,9H2;1-3H;5-7H,1-4H2;1-2H;2H,1H3;3*1H4;1H/t16?,17?,18-;;;;;;5-;;;;;;/m0.....0....../s1.
What are the key properties of 2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol?
2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 1907.61 g/mol, XLogP of 13.91, 24 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)ethanol;2-[4-(4-aminoimidazol-1-yl)cyclohexyl]ethanol;2-[4-[4-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]imidazol-1-yl]cyclohexyl]ethanol;2,4-dichloropyrrolo[2,1-f][1,2,4]triazine;1,4-dinitroimidazole;2-[4-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]cyclohexyl]ethanol;methane;methanol;molecular hydrogen;2-[4-(4-nitroimidazol-1-yl)cyclohexyl]ethanol;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167602447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).