6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C131H129Cl2F5N30S — CID 158068837

About 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 158068837) has the molecular formula C131H129Cl2F5N30S and a molecular weight of 2321.65 g/mol. Its IUPAC name is 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 158068837
• Molecular Formula: C131H129Cl2F5N30S
• Molecular Weight: 2321.65 g/mol
• Exact Mass: 2319.00
• IUPAC Name: 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4c3CNC4)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4nc(C)sc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C35H34N8.C33H33ClFN7.C32H30ClF4N7.C31H32N8S/c1-3-22-19-38-33-25(17-36)15-26(16-29(33)34(22)40-31(4-2)23-9-6-5-7-10-23)39-35(32-21-43(42-41-32)27-13-14-27)28-12-8-11-24-18-37-20-30(24)28;1-5-20-16-37-29-24(28(20)38-18-32(2,3)4)11-21(12-25(29)34)39-31(23-8-9-26(35)30-22(23)7-6-10-36-30)27-17-42(41-40-27)33-13-19(14-33)15-33;1-5-18-15-39-27-22(26(18)40-17-30(2,3)32(35,36)37)13-19(14-23(27)33)41-29(25-16-44(43-42-25)31(4)10-11-31)21-8-9-24(34)28-20(21)7-6-12-38-28;1-6-19-15-33-28-20(14-32)12-21(13-24(28)27(19)34-17-31(3,4)5)36-29(26-16-39(38-37-26)22-10-11-22)23-8-7-9-25-30(23)40-18(2)35-25/h1,5-12,15-16,19,21,27,31,35,37,39,41-42H,4,13-14,18,20H2,2H3,(H,38,40);1,6-12,16-17,19,31,39-41H,13-15,18H2,2-4H3,(H,37,38);1,6-9,12-16,29,41-43H,10-11,17H2,2-4H3,(H,39,40);1,7-9,12-13,15-16,22,29,36-38H,10-11,17H2,2-5H3,(H,33,34)/t31-,35+;19?,31-,33?;2*29-/m1000/s1
• InChIKey: FLOMBKOFPKZRHC-NFFHKWMESA-N
• XLogP: 26.00
• TPSA: 355.28 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2321.65
LogP ≤ 5	26.00
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 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 158068837) is 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4c3CNC4)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4nc(C)sc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C)CC4)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C(F)(F)F.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)c4ncccc34)cc2c1NCC(C)(C)C.

What is the InChIKey of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is FLOMBKOFPKZRHC-NFFHKWMESA-N. The full InChI is InChI=1S/C35H34N8.C33H33ClFN7.C32H30ClF4N7.C31H32N8S/c1-3-22-19-38-33-25(17-36)15-26(16-29(33)34(22)40-31(4-2)23-9-6-5-7-10-23)39-35(32-21-43(42-41-32)27-13-14-27)28-12-8-11-24-18-37-20-30(24)28;1-5-20-16-37-29-24(28(20)38-18-32(2,3)4)11-21(12-25(29)34)39-31(23-8-9-26(35)30-22(23)7-6-10-36-30)27-17-42(41-40-27)33-13-19(14-33)15-33;1-5-18-15-39-27-22(26(18)40-17-30(2,3)32(35,36)37)13-19(14-23(27)33)41-29(25-16-44(43-42-25)31(4)10-11-31)21-8-9-24(34)28-20(21)7-6-12-38-28;1-6-19-15-33-28-20(14-32)12-21(13-24(28)27(19)34-17-31(3,4)5)36-29(26-16-39(38-37-26)22-10-11-22)23-8-7-9-25-30(23)40-18(2)35-25/h1,5-12,15-16,19,21,27,31,35,37,39,41-42H,4,13-14,18,20H2,2H3,(H,38,40);1,6-12,16-17,19,31,39-41H,13-15,18H2,2-4H3,(H,37,38);1,6-9,12-16,29,41-43H,10-11,17H2,2-4H3,(H,39,40);1,7-9,12-13,15-16,22,29,36-38H,10-11,17H2,2-5H3,(H,33,34)/t31-,35+;19?,31-,33?;2*29-/m1000/s1.

What are the key properties of 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2321.65 g/mol, XLogP of 26.00, 31 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(8-fluoroquinolin-5-yl)methyl]-8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-3-ethynyl-6-N-[(S)-(8-fluoroquinolin-5-yl)-[3-(1-methylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]-4-N-(3,3,3-trifluoro-2,2-dimethylpropyl)quinoline-4,6-diamine;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,3-dihydro-1H-isoindol-4-yl)methyl]amino]-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-8-carbonitrile;6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-1,3-benzothiazol-7-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 158068837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).