2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide

C57H61ClF3N21O4 — CID 157443874

About 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide

2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide (PubChem CID 157443874) has the molecular formula C57H61ClF3N21O4 and a molecular weight of 1196.70 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide.

Molecular Properties

• Compound Name: 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide
• PubChem CID: 157443874
• Molecular Formula: C57H61ClF3N21O4
• Molecular Weight: 1196.70 g/mol
• Exact Mass: 1195.49
• IUPAC Name: 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide
• SMILES: N#CCC1CCC(N)CC1.N#CCC1CCC(Nc2nc(-c3c[nH]c4ccc(F)c[n+]34)ncc2N=O)CC1.N#CCC1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2N)CC1.O=Nc1cnc(-c2c[nH]c3ccc(F)c[n+]23)nc1Cl.[OH-].[OH-]
• InChI: InChI=1S/C19H18FN7O.C19H20FN7.C11H5ClFN5O.C8H14N2.2H2O/c20-13-3-6-17-22-10-16(27(17)11-13)19-23-9-15(26-28)18(25-19)24-14-4-1-12(2-5-14)7-8-21;20-13-3-6-17-23-10-16(27(17)11-13)19-24-9-15(22)18(26-19)25-14-4-1-12(2-5-14)7-8-21;12-10-7(17-19)3-15-11(16-10)8-4-14-9-2-1-6(13)5-18(8)9;9-6-5-7-1-3-8(10)4-2-7;;/h3,6,9-12,14H,1-2,4-5,7H2,(H,23,24,25,28);3,6,9-12,14H,1-2,4-5,7,22H2,(H,24,25,26);1-5H;7-8H,1-5,10H2;2*1H2
• InChIKey: CELXTAOCLGTDTQ-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 400.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1196.70
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide?

The IUPAC name of 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide (CID 157443874) is 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide.

What is the SMILES notation for 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide?

The canonical SMILES for 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide is N#CCC1CCC(N)CC1.N#CCC1CCC(Nc2nc(-c3c[nH]c4ccc(F)c[n+]34)ncc2N=O)CC1.N#CCC1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2N)CC1.O=Nc1cnc(-c2c[nH]c3ccc(F)c[n+]23)nc1Cl.[OH-].[OH-].

What is the InChIKey of 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide?

The InChIKey is CELXTAOCLGTDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O.C19H20FN7.C11H5ClFN5O.C8H14N2.2H2O/c20-13-3-6-17-22-10-16(27(17)11-13)19-23-9-15(26-28)18(25-19)24-14-4-1-12(2-5-14)7-8-21;20-13-3-6-17-23-10-16(27(17)11-13)19-24-9-15(22)18(26-19)25-14-4-1-12(2-5-14)7-8-21;12-10-7(17-19)3-15-11(16-10)8-4-14-9-2-1-6(13)5-18(8)9;9-6-5-7-1-3-8(10)4-2-7;;/h3,6,9-12,14H,1-2,4-5,7H2,(H,23,24,25,28);3,6,9-12,14H,1-2,4-5,7,22H2,(H,24,25,26);1-5H;7-8H,1-5,10H2;2*1H2.

What are the key properties of 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide?

2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide has a molecular weight of 1196.70 g/mol, XLogP of 10.49, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminocyclohexyl)acetonitrile;2-[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]acetonitrile;3-(4-chloro-5-nitrosopyrimidin-2-yl)-6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium;2-[4-[[2-(6-fluoro-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-5-nitrosopyrimidin-4-yl]amino]cyclohexyl]acetonitrile;dihydroxide is sourced from PubChem (CID 157443874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).