6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C141H148Cl4F5N31O — CID 161430359

About 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 161430359) has the molecular formula C141H148Cl4F5N31O and a molecular weight of 2529.75 g/mol. Its IUPAC name is 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 161430359
• Molecular Formula: C141H148Cl4F5N31O
• Molecular Weight: 2529.75 g/mol
• Exact Mass: 2526.12
• IUPAC Name: 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-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)c3cccc4ccncc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3cccc4c3CNC4)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4CCN(C4COC4)C5)cc23)cc1Cl
• InChI: InChI=1S/C41H47Cl2N9O.C35H38ClN7.C33H31F3N8.C32H32ClF2N7/c1-25-8-9-28(17-35(25)42)46-38-27(19-44)20-45-39-34(38)16-29(18-36(39)43)47-40(33-7-5-6-26-21-50(13-12-32(26)33)31-23-53-24-31)37-22-52(49-48-37)30-10-14-51(15-11-30)41(2,3)4;1-6-22-19-38-33-27(32(22)40-30(7-2)23-12-9-8-10-13-23)16-25(17-29(33)36)39-34(31-21-43(42-41-31)35(3,4)5)26-15-11-14-24-18-37-20-28(24)26;1-5-20-16-39-29-22(15-37)13-23(14-25(29)28(20)40-19-31(2,3)4)41-30(24-8-6-7-21-9-12-38-17-26(21)24)27-18-44(43-42-27)32(10-11-32)33(34,35)36;1-5-19-16-37-28-24(27(19)38-18-31(2,3)4)13-21(14-25(28)33)39-29(23-8-6-7-20-15-36-12-9-22(20)23)26-17-42(41-40-26)32(10-11-32)30(34)35/h5-9,16-18,20,22,30-31,40,47-49H,10-15,21,23-24H2,1-4H3,(H,45,46);1,8-17,19,21,30,34,37,39,41-42H,7,18,20H2,2-5H3,(H,38,40);1,6-9,12-14,16-18,30,41-43H,10-11,19H2,2-4H3,(H,39,40);1,6-9,12-17,29-30,39-41H,10-11,18H2,2-4H3,(H,37,38)/t40-;30-,34+;30-;29-/m0100/s1
• InChIKey: VXXUDFZCQBRERJ-QQUQJDRCSA-N
• XLogP: 28.46
• TPSA: 358.10 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2529.75
LogP ≤ 5	28.46
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 161430359) is 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-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)c3cccc4ccncc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3cccc4c3CNC4)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4cccc5c4CCN(C4COC4)C5)cc23)cc1Cl.

What is the InChIKey of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

The InChIKey is VXXUDFZCQBRERJ-QQUQJDRCSA-N. The full InChI is InChI=1S/C41H47Cl2N9O.C35H38ClN7.C33H31F3N8.C32H32ClF2N7/c1-25-8-9-28(17-35(25)42)46-38-27(19-44)20-45-39-34(38)16-29(18-36(39)43)47-40(33-7-5-6-26-21-50(13-12-32(26)33)31-23-53-24-31)37-22-52(49-48-37)30-10-14-51(15-11-30)41(2,3)4;1-6-22-19-38-33-27(32(22)40-30(7-2)23-12-9-8-10-13-23)16-25(17-29(33)36)39-34(31-21-43(42-41-31)35(3,4)5)26-15-11-14-24-18-37-20-28(24)26;1-5-20-16-39-29-22(15-37)13-23(14-25(29)28(20)40-19-31(2,3)4)41-30(24-8-6-7-21-9-12-38-17-26(21)24)27-18-44(43-42-27)32(10-11-32)33(34,35)36;1-5-19-16-37-28-24(27(19)38-18-31(2,3)4)13-21(14-25(28)33)39-29(23-8-6-7-20-15-36-12-9-22(20)23)26-17-42(41-40-26)32(10-11-32)30(34)35/h5-9,16-18,20,22,30-31,40,47-49H,10-15,21,23-24H2,1-4H3,(H,45,46);1,8-17,19,21,30,34,37,39,41-42H,7,18,20H2,2-5H3,(H,38,40);1,6-9,12-14,16-18,30,41-43H,10-11,19H2,2-4H3,(H,39,40);1,6-9,12-17,29-30,39-41H,10-11,18H2,2-4H3,(H,37,38)/t40-;30-,34+;30-;29-/m0100/s1.

What are the key properties of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?

6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2529.75 g/mol, XLogP of 28.46, 31 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-isoquinolin-8-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 161430359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).