8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C112H119Cl3F6N30O — CID 158488880

About 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 158488880) has the molecular formula C112H119Cl3F6N30O and a molecular weight of 2121.74 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 158488880
• Molecular Formula: C112H119Cl3F6N30O
• Molecular Weight: 2121.74 g/mol
• Exact Mass: 2118.92
• IUPAC Name: 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4cncc(C)c34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccnn3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3cccnc3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C34H33F3N8.C27H30ClF3N8.C27H30ClN7O.C24H26ClN7/c1-6-21-17-40-30-23(14-38)12-24(13-26(30)29(21)41-19-32(3,4)5)42-31(25-9-7-8-22-16-39-15-20(2)28(22)25)27-18-45(44-43-27)33(10-11-33)34(35,36)37;1-6-16-13-32-23-18(22(16)33-15-25(2,3)4)11-17(12-19(23)28)35-24(21-7-10-34-38(21)5)20-14-39(37-36-20)26(8-9-26)27(29,30)31;1-5-17-12-30-26-21(24(17)31-16-27(2,3)4)9-19(10-22(26)28)32-25(18-7-6-8-29-11-18)23-13-35(34-33-23)20-14-36-15-20;1-5-15-12-27-23-18(21(15)28-14-24(2,3)4)9-17(10-19(23)25)30-22(20-13-29-32-31-20)16-7-6-8-26-11-16/h1,7-9,12-13,15-18,31,42-44H,10-11,19H2,2-5H3,(H,40,41);1,7,10-14,24,35-37H,8-9,15H2,2-5H3,(H,32,33);1,6-13,20,25,32-34H,14-16H2,2-4H3,(H,30,31);1,6-13,22,29-32H,14H2,2-4H3,(H,27,28)/t31-;24-;25-;22-/m0100/s1
• InChIKey: HILIYRIREMMQGQ-HFAPRTNBSA-N
• XLogP: 21.06
• TPSA: 355.30 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2121.74
LogP ≤ 5	21.06
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 158488880) is 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4cncc(C)c34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccnn3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3cccnc3)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3cccnc3)cc2c1NCC(C)(C)C.

What is the InChIKey of 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is HILIYRIREMMQGQ-HFAPRTNBSA-N. The full InChI is InChI=1S/C34H33F3N8.C27H30ClF3N8.C27H30ClN7O.C24H26ClN7/c1-6-21-17-40-30-23(14-38)12-24(13-26(30)29(21)41-19-32(3,4)5)42-31(25-9-7-8-22-16-39-15-20(2)28(22)25)27-18-45(44-43-27)33(10-11-33)34(35,36)37;1-6-16-13-32-23-18(22(16)33-15-25(2,3)4)11-17(12-19(23)28)35-24(21-7-10-34-38(21)5)20-14-39(37-36-20)26(8-9-26)27(29,30)31;1-5-17-12-30-26-21(24(17)31-16-27(2,3)4)9-19(10-22(26)28)32-25(18-7-6-8-29-11-18)23-13-35(34-33-23)20-14-36-15-20;1-5-15-12-27-23-18(21(15)28-14-24(2,3)4)9-17(10-19(23)25)30-22(20-13-29-32-31-20)16-7-6-8-26-11-16/h1,7-9,12-13,15-18,31,42-44H,10-11,19H2,2-5H3,(H,40,41);1,7,10-14,24,35-37H,8-9,15H2,2-5H3,(H,32,33);1,6-13,20,25,32-34H,14-16H2,2-4H3,(H,30,31);1,6-13,22,29-32H,14H2,2-4H3,(H,27,28)/t31-;24-;25-;22-/m0100/s1.

What are the key properties of 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2121.74 g/mol, XLogP of 21.06, 27 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(R)-(2-methylpyrazol-3-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(4-methylisoquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 158488880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).