2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride

C110H135BCl8F15N31O12 — CID 161134267

IUPAC2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride
SMILESC1NC2CC1C2.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(Cl)n1.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1.COOOC.Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N.Cl.Cl.Clc1cc(Cl)nc(Cl)n1.Nc1ncc(-c2cc(Cl)nc(Cl)n2)cc1C(F)(F)F.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4)nc(N3CC4CC3C4)n2)cc1C(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/C25H30F3N7O2.C20H22ClF3N6O2.C20H22F3N7.C12H19BN2O2.C10H5Cl2F3N4.C10H18N2O2.C5H9N.C4HCl3N2.C2HF3O.C2H6O3.2ClH/c1-24(2,3)37-23(36)35-12-16-7-17(35)11-33(16)20-8-19(14-6-18(25(26,27)28)21(29)30-9-14)31-22(32-20)34-10-13-4-15(34)5-13;1-19(2,3)32-18(31)30-9-11-5-12(30)8-29(11)15-6-14(27-17(21)28-15)10-4-13(20(22,23)24)16(25)26-7-10;21-20(22,23)15-3-11(6-26-18(15)24)16-5-17(29-9-12-4-14(29)7-25-12)28-19(27-16)30-8-10-1-13(30)2-10;1-8-6-9(7-15-10(8)14)13-16-11(2,3)12(4,5)17-13;11-7-2-6(18-9(12)19-7)4-1-5(10(13,14)15)8(16)17-3-4;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;1-4-2-5(1)6-3-4;5-2-1-3(6)9-4(7)8-2;3-2(4,5)1-6;1-3-5-4-2;;/h6,8-9,13,15-17H,4-5,7,10-12H2,1-3H3,(H2,29,30);4,6-7,11-12H,5,8-9H2,1-3H3,(H2,25,26);3,5-6,10,12-14,25H,1-2,4,7-9H2,(H2,24,26);6-7H,1-5H3,(H2,14,15);1-3H,(H2,16,17);7-8,11H,4-6H2,1-3H3;4-6H,1-3H2;1H;1H;1-2H3;2*1H/t13?,15?,16-,17-;11-,12-;10?,12-,13?,14-;;;7-,8-;;;;;;/m000..0....../s1
InChIKeyFSEMKDNXLJICPJ-DAMBLNTQSA-N
MW2662.90 g/mol
LogP20.42
Rot. Bonds12

About 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride

2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride (PubChem CID 161134267) has the molecular formula C110H135BCl8F15N31O12 and a molecular weight of 2662.90 g/mol. Its IUPAC name is 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride.

Molecular Properties

Compound Name2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride
PubChem CID161134267
Molecular FormulaC110H135BCl8F15N31O12
Molecular Weight2662.90 g/mol
Exact Mass2657.83
IUPAC Name2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride
SMILESC1NC2CC1C2.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(Cl)n1.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1.COOOC.Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N.Cl.Cl.Clc1cc(Cl)nc(Cl)n1.Nc1ncc(-c2cc(Cl)nc(Cl)n2)cc1C(F)(F)F.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4)nc(N3CC4CC3C4)n2)cc1C(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/C25H30F3N7O2.C20H22ClF3N6O2.C20H22F3N7.C12H19BN2O2.C10H5Cl2F3N4.C10H18N2O2.C5H9N.C4HCl3N2.C2HF3O.C2H6O3.2ClH/c1-24(2,3)37-23(36)35-12-16-7-17(35)11-33(16)20-8-19(14-6-18(25(26,27)28)21(29)30-9-14)31-22(32-20)34-10-13-4-15(34)5-13;1-19(2,3)32-18(31)30-9-11-5-12(30)8-29(11)15-6-14(27-17(21)28-15)10-4-13(20(22,23)24)16(25)26-7-10;21-20(22,23)15-3-11(6-26-18(15)24)16-5-17(29-9-12-4-14(29)7-25-12)28-19(27-16)30-8-10-1-13(30)2-10;1-8-6-9(7-15-10(8)14)13-16-11(2,3)12(4,5)17-13;11-7-2-6(18-9(12)19-7)4-1-5(10(13,14)15)8(16)17-3-4;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;1-4-2-5(1)6-3-4;5-2-1-3(6)9-4(7)8-2;3-2(4,5)1-6;1-3-5-4-2;;/h6,8-9,13,15-17H,4-5,7,10-12H2,1-3H3,(H2,29,30);4,6-7,11-12H,5,8-9H2,1-3H3,(H2,25,26);3,5-6,10,12-14,25H,1-2,4,7-9H2,(H2,24,26);6-7H,1-5H3,(H2,14,15);1-3H,(H2,16,17);7-8,11H,4-6H2,1-3H3;4-6H,1-3H2;1H;1H;1-2H3;2*1H/t13?,15?,16-,17-;11-,12-;10?,12-,13?,14-;;;7-,8-;;;;;;/m000..0....../s1
InChIKeyFSEMKDNXLJICPJ-DAMBLNTQSA-N
XLogP20.42
TPSA527.58 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds12
Heavy Atoms177
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002662.90
LogP ≤ 520.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride?
The IUPAC name of 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride (CID 161134267) is 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride.
What is the SMILES notation for 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride?
The canonical SMILES for 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride is C1NC2CC1C2.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(Cl)n1.CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(N2CC3CC2C3)n1.COOOC.Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N.Cl.Cl.Clc1cc(Cl)nc(Cl)n1.Nc1ncc(-c2cc(Cl)nc(Cl)n2)cc1C(F)(F)F.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4)nc(N3CC4CC3C4)n2)cc1C(F)(F)F.O=CC(F)(F)F.
What is the InChIKey of 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride?
The InChIKey is FSEMKDNXLJICPJ-DAMBLNTQSA-N. The full InChI is InChI=1S/C25H30F3N7O2.C20H22ClF3N6O2.C20H22F3N7.C12H19BN2O2.C10H5Cl2F3N4.C10H18N2O2.C5H9N.C4HCl3N2.C2HF3O.C2H6O3.2ClH/c1-24(2,3)37-23(36)35-12-16-7-17(35)11-33(16)20-8-19(14-6-18(25(26,27)28)21(29)30-9-14)31-22(32-20)34-10-13-4-15(34)5-13;1-19(2,3)32-18(31)30-9-11-5-12(30)8-29(11)15-6-14(27-17(21)28-15)10-4-13(20(22,23)24)16(25)26-7-10;21-20(22,23)15-3-11(6-26-18(15)24)16-5-17(29-9-12-4-14(29)7-25-12)28-19(27-16)30-8-10-1-13(30)2-10;1-8-6-9(7-15-10(8)14)13-16-11(2,3)12(4,5)17-13;11-7-2-6(18-9(12)19-7)4-1-5(10(13,14)15)8(16)17-3-4;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;1-4-2-5(1)6-3-4;5-2-1-3(6)9-4(7)8-2;3-2(4,5)1-6;1-3-5-4-2;;/h6,8-9,13,15-17H,4-5,7,10-12H2,1-3H3,(H2,29,30);4,6-7,11-12H,5,8-9H2,1-3H3,(H2,25,26);3,5-6,10,12-14,25H,1-2,4,7-9H2,(H2,24,26);6-7H,1-5H3,(H2,14,15);1-3H,(H2,16,17);7-8,11H,4-6H2,1-3H3;4-6H,1-3H2;1H;1H;1-2H3;2*1H/t13?,15?,16-,17-;11-,12-;10?,12-,13?,14-;;;7-,8-;;;;;;/m000..0....../s1.
What are the key properties of 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride?
2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride has a molecular weight of 2662.90 g/mol, XLogP of 20.42, 12 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.1.1]hexane;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methoxyperoxymethane;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine;2,4,6-trichloropyrimidine;2,2,2-trifluoroacetaldehyde;dihydrochloride is sourced from PubChem (CID 161134267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).