8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C124H133BrClF5N32 — CID 159070364

About 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 159070364) has the molecular formula C124H133BrClF5N32 and a molecular weight of 2282.00 g/mol. Its IUPAC name is 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 159070364
• Molecular Formula: C124H133BrClF5N32
• Molecular Weight: 2282.00 g/mol
• Exact Mass: 2279.02
• IUPAC Name: 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(Br)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4c3CCN4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4cnn(C)c34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4c3CCN4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4n[nH]c(C)c34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C32H33F2N9.C31H32ClF3N8.C31H34N8.C30H34BrN7/c1-6-19-15-36-27-21(14-35)12-22(13-24(27)26(19)37-18-31(2,3)4)39-28(23-9-7-8-20-16-38-42(5)29(20)23)25-17-43(41-40-25)32(10-11-32)30(33)34;1-6-18-14-36-27-21(26(18)37-16-29(3,4)5)12-19(13-22(27)32)38-28(20-8-7-9-23-25(20)17(2)39-40-23)24-15-43(42-41-24)30(10-11-30)31(33,34)35;1-5-19-16-34-29-20(15-32)13-21(14-25(29)28(19)35-18-31(2,3)4)36-30(27-17-39(38-37-27)22-9-10-22)24-7-6-8-26-23(24)11-12-33-26;1-5-18-15-33-28-23(27(18)34-17-30(2,3)4)13-19(14-24(28)31)35-29(26-16-38(37-36-26)20-9-10-20)22-7-6-8-25-21(22)11-12-32-25/h1,7-9,12-13,15-17,28,30,39-41H,10-11,18H2,2-5H3,(H,36,37);1,7-9,12-15,28,38,41-42H,10-11,16H2,2-5H3,(H,36,37)(H,39,40);1,6-8,13-14,16-17,22,30,33,36-38H,9-12,18H2,2-4H3,(H,34,35);1,6-8,13-16,20,29,32,35-37H,9-12,17H2,2-4H3,(H,33,34)/t2*28-;30-;29-/m0000/s1
• InChIKey: JZOMRRKFFFAGPE-ARCJMANBSA-N
• XLogP: 23.36
• TPSA: 375.14 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2282.00
LogP ≤ 5	23.36
H-Bond Donors ≤ 5	19
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-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 159070364) is 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(Br)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4c3CCN4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4cnn(C)c34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4c3CCN4)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4n[nH]c(C)c34)cc2c1NCC(C)(C)C.

What is the InChIKey of 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is JZOMRRKFFFAGPE-ARCJMANBSA-N. The full InChI is InChI=1S/C32H33F2N9.C31H32ClF3N8.C31H34N8.C30H34BrN7/c1-6-19-15-36-27-21(14-35)12-22(13-24(27)26(19)37-18-31(2,3)4)39-28(23-9-7-8-20-16-38-42(5)29(20)23)25-17-43(41-40-25)32(10-11-32)30(33)34;1-6-18-14-36-27-21(26(18)37-16-29(3,4)5)12-19(13-22(27)32)38-28(20-8-7-9-23-25(20)17(2)39-40-23)24-15-43(42-41-24)30(10-11-30)31(33,34)35;1-5-19-16-34-29-20(15-32)13-21(14-25(29)28(19)35-18-31(2,3)4)36-30(27-17-39(38-37-27)22-9-10-22)24-7-6-8-26-23(24)11-12-33-26;1-5-18-15-33-28-23(27(18)34-17-30(2,3)4)13-19(14-24(28)31)35-29(26-16-38(37-36-26)20-9-10-20)22-7-6-8-25-21(22)11-12-32-25/h1,7-9,12-13,15-17,28,30,39-41H,10-11,18H2,2-5H3,(H,36,37);1,7-9,12-15,28,38,41-42H,10-11,16H2,2-5H3,(H,36,37)(H,39,40);1,6-8,13-14,16-17,22,30,33,36-38H,9-12,18H2,2-4H3,(H,34,35);1,6-8,13-16,20,29,32,35-37H,9-12,17H2,2-4H3,(H,33,34)/t2*28-;30-;29-/m0000/s1.

What are the key properties of 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2282.00 g/mol, XLogP of 23.36, 29 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-indol-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)-(3-methyl-2H-indazol-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)-(2,3-dihydro-1H-indol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(1-methylindazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 159070364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).