azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate

C135H155BCl6F15IN22O19S3 — CID 158227298

About azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate

azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate (PubChem CID 158227298) has the molecular formula C135H155BCl6F15IN22O19S3 and a molecular weight of 3121.46 g/mol. Its IUPAC name is azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate.

Molecular Properties

• Compound Name: azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate
• PubChem CID: 158227298
• Molecular Formula: C135H155BCl6F15IN22O19S3
• Molecular Weight: 3121.46 g/mol
• Exact Mass: 3116.80
• IUPAC Name: azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate
• SMILES: CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)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/C34H37ClF3N5O5S.C29H29ClF3N5O3S.C27H41BN4O4.C27H31ClF3N5O3.C6H2ClF3INO.C6H3ClF3NO.C6H5ClS.H3N.2H2O/c1-5-20-16-21(26-15-14-25(40-30(26)47-34(36,37)38)19-49(45,46)28-9-7-6-8-27(28)35)17-22-18-39-31(43-29(20)22)41-23-10-12-24(13-11-23)42-32(44)48-33(2,3)4;1-2-17-13-18(14-19-15-35-28(38-26(17)19)37-21-9-7-20(34)8-10-21)23-12-11-22(36-27(23)41-29(31,32)33)16-42(39,40)25-6-4-3-5-24(25)30;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;;;/h6-9,14-18,23-24H,5,10-13,19H2,1-4H3,(H,42,44)(H,39,41,43);3-6,11-15,20-21H,2,7-10,16,34H2,1H3,(H,35,37,38);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: XSMITTKFJGNVTQ-UHFFFAOYSA-N
• XLogP: 33.30
• TPSA: 587.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3121.46
LogP ≤ 5	33.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

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 azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate?

The IUPAC name of azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate (CID 158227298) is azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate.

What is the SMILES notation for azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate?

The canonical SMILES for azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate is CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)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 azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate?

The InChIKey is XSMITTKFJGNVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF3N5O5S.C29H29ClF3N5O3S.C27H41BN4O4.C27H31ClF3N5O3.C6H2ClF3INO.C6H3ClF3NO.C6H5ClS.H3N.2H2O/c1-5-20-16-21(26-15-14-25(40-30(26)47-34(36,37)38)19-49(45,46)28-9-7-6-8-27(28)35)17-22-18-39-31(43-29(20)22)41-23-10-12-24(13-11-23)42-32(44)48-33(2,3)4;1-2-17-13-18(14-19-15-35-28(38-26(17)19)37-21-9-7-20(34)8-10-21)23-12-11-22(36-27(23)41-29(31,32)33)16-42(39,40)25-6-4-3-5-24(25)30;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;;;/h6-9,14-18,23-24H,5,10-13,19H2,1-4H3,(H,42,44)(H,39,41,43);3-6,11-15,20-21H,2,7-10,16,34H2,1H3,(H,35,37,38);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 azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate?

azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate has a molecular weight of 3121.46 g/mol, XLogP of 33.30, 30 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[6-chloro-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;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;2-chloro-6-(trifluoromethoxy)pyridine;dihydrate is sourced from PubChem (CID 158227298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).