8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C122H128Cl4F3N33OS — CID 157178304

About 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 157178304) has the molecular formula C122H128Cl4F3N33OS and a molecular weight of 2303.47 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 157178304
• Molecular Formula: C122H128Cl4F3N33OS
• Molecular Weight: 2303.47 g/mol
• Exact Mass: 2299.94
• IUPAC Name: 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4c3C(=O)NC4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c3ncn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3ccnc4c3ccn4C)cc2c1NCC(C)(C)C.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3cscn3)NN2)CC1
• InChI: InChI=1S/C31H32ClF3N8.C31H32N8O.C30H31Cl2N9S.C30H33ClN8/c1-6-18-14-36-26-21(25(18)37-16-29(2,3)4)12-19(13-22(26)32)39-27(20-8-7-9-24-28(20)38-17-42(24)5)23-15-43(41-40-23)30(10-11-30)31(33,34)35;1-5-18-14-33-28-20(13-32)11-21(12-24(28)27(18)35-17-31(2,3)4)36-29(25-16-39(38-37-25)22-9-10-22)23-8-6-7-19-15-34-30(40)26(19)23;1-3-40-8-6-22(7-9-40)41-15-26(38-39-41)30(27-16-42-17-35-27)37-21-10-23-28(36-20-5-4-18(2)24(31)11-20)19(13-33)14-34-29(23)25(32)12-21;1-6-18-15-33-27-23(26(18)34-17-30(2,3)4)13-19(14-24(27)31)35-28(25-16-39(37-36-25)20-7-8-20)21-9-11-32-29-22(21)10-12-38(29)5/h1,7-9,12-15,17,27,39-41H,10-11,16H2,2-5H3,(H,36,37);1,6-8,11-12,14,16,22,29,36-38H,9-10,15,17H2,2-4H3,(H,33,35)(H,34,40);4-5,10-12,14-17,22,30,37-39H,3,6-9H2,1-2H3,(H,34,36);1,9-16,20,28,35-37H,7-8,17H2,2-5H3,(H,33,34)/t27-;29-;30-;28-/m0010/s1
• InChIKey: AOGWDJRVPPJKKE-QPLKXMNZSA-N
• XLogP: 23.32
• TPSA: 385.45 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2303.47
LogP ≤ 5	23.32
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 157178304) is 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4c3C(=O)NC4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4c3ncn4C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3ccnc4c3ccn4C)cc2c1NCC(C)(C)C.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(C)c(Cl)c5)c4c3)c3cscn3)NN2)CC1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is AOGWDJRVPPJKKE-QPLKXMNZSA-N. The full InChI is InChI=1S/C31H32ClF3N8.C31H32N8O.C30H31Cl2N9S.C30H33ClN8/c1-6-18-14-36-26-21(25(18)37-16-29(2,3)4)12-19(13-22(26)32)39-27(20-8-7-9-24-28(20)38-17-42(24)5)23-15-43(41-40-23)30(10-11-30)31(33,34)35;1-5-18-14-33-28-20(13-32)11-21(12-24(28)27(18)35-17-31(2,3)4)36-29(25-16-39(38-37-25)22-9-10-22)23-8-6-7-19-15-34-30(40)26(19)23;1-3-40-8-6-22(7-9-40)41-15-26(38-39-41)30(27-16-42-17-35-27)37-21-10-23-28(36-20-5-4-18(2)24(31)11-20)19(13-33)14-34-29(23)25(32)12-21;1-6-18-15-33-27-23(26(18)34-17-30(2,3)4)13-19(14-24(27)31)35-28(25-16-39(37-36-25)20-7-8-20)21-9-11-32-29-22(21)10-12-38(29)5/h1,7-9,12-15,17,27,39-41H,10-11,16H2,2-5H3,(H,36,37);1,6-8,11-12,14,16,22,29,36-38H,9-10,15,17H2,2-4H3,(H,33,35)(H,34,40);4-5,10-12,14-17,22,30,37-39H,3,6-9H2,1-2H3,(H,34,36);1,9-16,20,28,35-37H,7-8,17H2,2-5H3,(H,33,34)/t27-;29-;30-;28-/m0010/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2303.47 g/mol, XLogP of 23.32, 29 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(1-methylbenzimidazol-4-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(3-oxo-1,2-dihydroisoindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 157178304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).