2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate

C137H155BCl4F15IN24O19S3 — CID 161145960

About 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate

2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate (PubChem CID 161145960) has the molecular formula C137H155BCl4F15IN24O19S3 and a molecular weight of 3102.59 g/mol. Its IUPAC name is 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate.

Molecular Properties

• Compound Name: 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate
• PubChem CID: 161145960
• Molecular Formula: C137H155BCl4F15IN24O19S3
• Molecular Weight: 3102.59 g/mol
• Exact Mass: 3098.87
• IUPAC Name: 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate
• SMILES: CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3C#N)nc2OC(F)(F)F)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3C#N)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2ccc(Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.FC(F)(F)Oc1cccc(Cl)n1.FC(F)(F)Oc1nc(Cl)ccc1I.N.O.O.Sc1ccccc1Cl
• InChI: InChI=1S/C35H37F3N6O5S.C30H29F3N6O3S.C27H41BN4O4.C27H31ClF3N5O3.C6H2ClF3INO.C6H3ClF3NO.C6H5ClS.H3N.2H2O/c1-5-21-16-23(17-24-19-40-32(44-30(21)24)42-25-10-12-26(13-11-25)43-33(45)49-34(2,3)4)28-15-14-27(41-31(28)48-35(36,37)38)20-50(46,47)29-9-7-6-8-22(29)18-39;1-2-18-13-20(14-21-16-36-29(39-27(18)21)38-23-9-7-22(35)8-10-23)25-12-11-24(37-28(25)42-30(31,32)33)17-43(40,41)26-6-4-3-5-19(26)15-34;1-9-17-14-19(28-35-26(5,6)27(7,8)36-28)15-18-16-29-23(32-22(17)18)30-20-10-12-21(13-11-20)31-24(33)34-25(2,3)4;1-5-15-12-16(20-10-11-21(28)35-23(20)38-27(29,30)31)13-17-14-32-24(36-22(15)17)33-18-6-8-19(9-7-18)34-25(37)39-26(2,3)4;7-4-2-1-3(11)5(12-4)13-6(8,9)10;7-4-2-1-3-5(11-4)12-6(8,9)10;7-5-3-1-2-4-6(5)8;;;/h6-9,14-17,19,25-26H,5,10-13,20H2,1-4H3,(H,43,45)(H,40,42,44);3-6,11-14,16,22-23H,2,7-10,17,35H2,1H3,(H,36,38,39);14-16,20-21H,9-13H2,1-8H3,(H,31,33)(H,29,30,32);10-14,18-19H,5-9H2,1-4H3,(H,34,37)(H,32,33,36);1-2H;1-3H;1-4,8H;1H3;2*1H2
• InChIKey: IAPOFXMSUCZYQN-UHFFFAOYSA-N
• XLogP: 31.73
• TPSA: 635.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3102.59
LogP ≤ 5	31.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate?

The IUPAC name of 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate (CID 161145960) is 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate.

What is the SMILES notation for 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate?

The canonical SMILES for 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate is CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3C#N)nc2OC(F)(F)F)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3C#N)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2ccc(Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.FC(F)(F)Oc1cccc(Cl)n1.FC(F)(F)Oc1nc(Cl)ccc1I.N.O.O.Sc1ccccc1Cl.

What is the InChIKey of 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate?

The InChIKey is IAPOFXMSUCZYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O5S.C30H29F3N6O3S.C27H41BN4O4.C27H31ClF3N5O3.C6H2ClF3INO.C6H3ClF3NO.C6H5ClS.H3N.2H2O/c1-5-21-16-23(17-24-19-40-32(44-30(21)24)42-25-10-12-26(13-11-25)43-33(45)49-34(2,3)4)28-15-14-27(41-31(28)48-35(36,37)38)20-50(46,47)29-9-7-6-8-22(29)18-39;1-2-18-13-20(14-21-16-36-29(39-27(18)21)38-23-9-7-22(35)8-10-23)25-12-11-24(37-28(25)42-30(31,32)33)17-43(40,41)26-6-4-3-5-19(26)15-34;1-9-17-14-19(28-35-26(5,6)27(7,8)36-28)15-18-16-29-23(32-22(17)18)30-20-10-12-21(13-11-20)31-24(33)34-25(2,3)4;1-5-15-12-16(20-10-11-21(28)35-23(20)38-27(29,30)31)13-17-14-32-24(36-22(15)17)33-18-6-8-19(9-7-18)34-25(37)39-26(2,3)4;7-4-2-1-3(11)5(12-4)13-6(8,9)10;7-4-2-1-3-5(11-4)12-6(8,9)10;7-5-3-1-2-4-6(5)8;;;/h6-9,14-17,19,25-26H,5,10-13,20H2,1-4H3,(H,43,45)(H,40,42,44);3-6,11-14,16,22-23H,2,7-10,17,35H2,1H3,(H,36,38,39);14-16,20-21H,9-13H2,1-8H3,(H,31,33)(H,29,30,32);10-14,18-19H,5-9H2,1-4H3,(H,34,37)(H,32,33,36);1-2H;1-3H;1-4,8H;1H3;2*1H2.

What are the key properties of 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate?

2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate has a molecular weight of 3102.59 g/mol, XLogP of 31.73, 30 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]methylsulfonyl]benzonitrile;azane;tert-butyl N-[4-[[6-[6-chloro-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-[(2-cyanophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenethiol;6-chloro-3-iodo-2-(trifluoromethoxy)pyridine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate is sourced from PubChem (CID 161145960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).