6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile

C115H114Cl3F5N34 — CID 161090965

About 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile (PubChem CID 161090965) has the molecular formula C115H114Cl3F5N34 and a molecular weight of 2174.77 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile
• PubChem CID: 161090965
• Molecular Formula: C115H114Cl3F5N34
• Molecular Weight: 2174.77 g/mol
• Exact Mass: 2171.90
• IUPAC Name: 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CC5)NN4)c4ccc(F)nc4F)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CC5)NN4)c4cccnc4C)cc23)cc1F.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1N(C)C
• InChI: InChI=1S/C31H33FN8.C29H35ClN8.C28H25ClFN9.C27H21ClF3N9/c1-6-20-15-34-28-21(14-33)9-22(10-24(28)27(20)35-17-30(3,4)5)37-29(23-7-8-26(32)36-18(23)2)25-16-40(39-38-25)31-11-19(12-31)13-31;1-7-18-15-32-26-22(25(18)33-17-29(2,3)4)13-19(14-23(26)30)34-27(21-9-8-12-31-28(21)37(5)6)24-16-38(36-35-24)20-10-11-20;1-15-21(4-3-7-32-15)28(25-14-39(38-37-25)20-5-6-20)35-18-8-22-26(36-19-10-24(30)16(2)33-13-19)17(11-31)12-34-27(22)23(29)9-18;1-13-21(29)8-16(11-33-13)36-24-14(9-32)10-34-25-19(24)6-15(7-20(25)28)35-26(18-4-5-23(30)37-27(18)31)22-12-40(39-38-22)17-2-3-17/h1,7-10,15-16,19,29,37-39H,11-13,17H2,2-5H3,(H,34,35);1,8-9,12-16,20,27,34-36H,10-11,17H2,2-6H3,(H,32,33);3-4,7-10,12-14,20,28,35,37-38H,5-6H2,1-2H3,(H,34,36);4-8,10-12,17,26,35,38-39H,2-3H2,1H3,(H,34,36)/t19?,29-,31?;27-;28-;26-/m0100/s1/i;27D
• InChIKey: UHEAOXJOTOXTJH-DFWQODABSA-N
• XLogP: 21.56
• TPSA: 408.95 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.77
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile?

The IUPAC name of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile (CID 161090965) is 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C45CC(C4)C5)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CC5)NN4)c4ccc(F)nc4F)cc23)cc1F.Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CC5)NN4)c4cccnc4C)cc23)cc1F.[2H][C@](Nc1cc(Cl)c2ncc(C#C)c(NCC(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1cccnc1N(C)C.

What is the InChIKey of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile?

The InChIKey is UHEAOXJOTOXTJH-DFWQODABSA-N. The full InChI is InChI=1S/C31H33FN8.C29H35ClN8.C28H25ClFN9.C27H21ClF3N9/c1-6-20-15-34-28-21(14-33)9-22(10-24(28)27(20)35-17-30(3,4)5)37-29(23-7-8-26(32)36-18(23)2)25-16-40(39-38-25)31-11-19(12-31)13-31;1-7-18-15-32-26-22(25(18)33-17-29(2,3)4)13-19(14-23(26)30)34-27(21-9-8-12-31-28(21)37(5)6)24-16-38(36-35-24)20-10-11-20;1-15-21(4-3-7-32-15)28(25-14-39(38-37-25)20-5-6-20)35-18-8-22-26(36-19-10-24(30)16(2)33-13-19)17(11-31)12-34-27(22)23(29)9-18;1-13-21(29)8-16(11-33-13)36-24-14(9-32)10-34-25-19(24)6-15(7-20(25)28)35-26(18-4-5-23(30)37-27(18)31)22-12-40(39-38-22)17-2-3-17/h1,7-10,15-16,19,29,37-39H,11-13,17H2,2-5H3,(H,34,35);1,8-9,12-16,20,27,34-36H,10-11,17H2,2-6H3,(H,32,33);3-4,7-10,12-14,20,28,35,37-38H,5-6H2,1-2H3,(H,34,36);4-8,10-12,17,26,35,38-39H,2-3H2,1H3,(H,34,36)/t19?,29-,31?;27-;28-;26-/m0100/s1/i;27D;;.

What are the key properties of 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile?

6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile has a molecular weight of 2174.77 g/mol, XLogP of 21.56, 29 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[3-(1-bicyclo[1.1.1]pentanyl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile;8-chloro-6-N-[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-[2-(dimethylamino)-3-pyridinyl]methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2,6-difluoro-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile;8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(2-methyl-3-pyridinyl)methyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 161090965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).