6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile

C127H130Cl3F4N29 — CID 159921839

IUPAC6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
SMILESC#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(C)nc3F)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1
InChIInChI=1S/C34H36ClN7.C32H34ClN7.C31H30ClN7.C30H30F4N8/c1-5-21-18-37-31-26(30(21)38-20-33(2,3)4)16-23(17-27(31)35)39-32(25-8-6-10-28-24(25)9-7-15-36-28)29-19-42(41-40-29)34(13-14-34)22-11-12-22;1-6-21-19-35-31-25(29(21)37-27(7-2)22-12-9-8-10-13-22)16-24(17-26(31)33)36-30(23-14-11-15-34-18-23)28-20-40(39-38-28)32(3,4)5;1-3-20-18-34-31-25(29(20)36-27(4-2)21-9-6-5-7-10-21)15-23(16-26(31)32)35-30(22-11-8-14-33-17-22)28-19-39(38-37-28)24-12-13-24;1-6-18-14-36-25-19(13-35)11-20(12-22(25)24(18)37-16-28(3,4)5)39-26(21-8-7-17(2)38-27(21)31)23-15-42(41-40-23)29(9-10-29)30(32,33)34/h1,6-10,15-19,22,32,39-41H,11-14,20H2,2-4H3,(H,37,38);1,8-20,27,30,36,38-39H,7H2,2-5H3,(H,35,37);1,5-11,14-19,24,27,30,35,37-38H,4,12-13H2,2H3,(H,34,36);1,7-8,11-12,14-15,26,39-41H,9-10,16H2,2-5H3,(H,36,37)/t32-;2*27-,30+;26-/m0110/s1
InChIKeyNYMPXUYRNWMCMX-VZSGWFSBSA-N
MW2244.99 g/mol
LogP26.20
Rot. Bonds32

About 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[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)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (PubChem CID 159921839) has the molecular formula C127H130Cl3F4N29 and a molecular weight of 2244.99 g/mol. Its IUPAC name is 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

Compound Name6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
PubChem CID159921839
Molecular FormulaC127H130Cl3F4N29
Molecular Weight2244.99 g/mol
Exact Mass2242.01
IUPAC Name6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile
SMILESC#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3ccc(C)nc3F)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1
InChIInChI=1S/C34H36ClN7.C32H34ClN7.C31H30ClN7.C30H30F4N8/c1-5-21-18-37-31-26(30(21)38-20-33(2,3)4)16-23(17-27(31)35)39-32(25-8-6-10-28-24(25)9-7-15-36-28)29-19-42(41-40-29)34(13-14-34)22-11-12-22;1-6-21-19-35-31-25(29(21)37-27(7-2)22-12-9-8-10-13-22)16-24(17-26(31)33)36-30(23-14-11-15-34-18-23)28-20-40(39-38-28)32(3,4)5;1-3-20-18-34-31-25(29(20)36-27(4-2)21-9-6-5-7-10-21)15-23(16-26(31)32)35-30(22-11-8-14-33-17-22)28-19-39(38-37-28)24-12-13-24;1-6-18-14-36-25-19(13-35)11-20(12-22(25)24(18)37-16-28(3,4)5)39-26(21-8-7-17(2)38-27(21)31)23-15-42(41-40-23)29(9-10-29)30(32,33)34/h1,6-10,15-19,22,32,39-41H,11-14,20H2,2-4H3,(H,37,38);1,8-20,27,30,36,38-39H,7H2,2-5H3,(H,35,37);1,5-11,14-19,24,27,30,35,37-38H,4,12-13H2,2H3,(H,34,36);1,7-8,11-12,14-15,26,39-41H,9-10,16H2,2-5H3,(H,36,37)/t32-;2*27-,30+;26-/m0110/s1
InChIKeyNYMPXUYRNWMCMX-VZSGWFSBSA-N
XLogP26.20
TPSA332.35 Ų
H-Bond Donors16
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002244.99
LogP ≤ 526.20
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)-6-(((1-isopropyl-1H-1,2,3-triazol-4-yl)(1,2,3,4-tetrahydroisoquinolin-7-yl)methyl)amino)quinoline-3-carbonitrile
CID 124180828
(S)-6-(((1-(1-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(6-methylpyridin-3-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)-amino)quinoline-3-carbonitrile
CID 124181066
(S)-6-(((1-0-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(2-methyl-pyridin-3-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)-amino)quinoline-3-carbonitrile
CID 124181067
(S)-6-(((1-(1-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(p yridin-3-yl)methyl)amino)-8-chloro-4-((3,4-difluorophenyl)amino)quinoline-3-carbonitrile
CID 124181068
(S)-6-(((Ml-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(pyridin-3-yl)methyl)amino)-8-chloro-4-((3-chloro-2-fluorophenyl)-amino)quinoline-3-carbonitrile
CID 124181070
(S)-6-(((Hl-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(6-chloro-4-methylpyridin-3-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)-amino)quinoline-3-carbonitrile
CID 124181073
(S)-6-(((1-(1-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(5,6-difluoropyridin-3-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)quinoline-3-carbonitrile
CID 124181079
(S)-6-(((1-(1-(tert-butyl)piperidin-4-yl)-1H-1,2,3-triazol-4-yl)(pyridin-3-yl)methyl)amino)-8-chloro-4-((3-chloro-4-fluorophenyl)amino)quin-oline-3-carbonitrile
CID 124181156
(S)-8-chloro-6-(((1-(1-(difluoromethyl)-cyclopropyl)-1H-1,2,3-triazol-4-yl)(6-fluoro-2-methylpyridin-3-yl)methyl)-amino)-4-(neopentylamino)quinoline-3-carbonitrile
CID 124181234
(S)-8-chloro-4-(neopentylamino)-6-((quinolin-5-yl(1-(1-(trifluoromethyl)-cyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)quinoline-3-carbonitrile
CID 124181251
(S)-8-chloro-6-((isoquinolin-5-yl(1-(1-(trifluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)methyl)amino)-4-(neopentylamino)quinoline-3-carbonitrile
CID 124181252
(S)-8-chloro-6-(((1-(1-(difluoromethyl)cyclopropyl)-1H-1,2,3-triazol-4-yl)(6-fluoro-2-methylpyridin-3-yl)methyl-d)amino)-4-((2,2-dimethylpropyl-1,1-d2)amino)quinoline-3-carbonitrile
CID 124181304

Frequently Asked Questions

What is the IUPAC name of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[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)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile (CID 159921839) is 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[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)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[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)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[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)c3ccc(C)nc3F)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C5CC5)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.
What is the InChIKey of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile?
The InChIKey is NYMPXUYRNWMCMX-VZSGWFSBSA-N. The full InChI is InChI=1S/C34H36ClN7.C32H34ClN7.C31H30ClN7.C30H30F4N8/c1-5-21-18-37-31-26(30(21)38-20-33(2,3)4)16-23(17-27(31)35)39-32(25-8-6-10-28-24(25)9-7-15-36-28)29-19-42(41-40-29)34(13-14-34)22-11-12-22;1-6-21-19-35-31-25(29(21)37-27(7-2)22-12-9-8-10-13-22)16-24(17-26(31)33)36-30(23-14-11-15-34-18-23)28-20-40(39-38-28)32(3,4)5;1-3-20-18-34-31-25(29(20)36-27(4-2)21-9-6-5-7-10-21)15-23(16-26(31)32)35-30(22-11-8-14-33-17-22)28-19-39(38-37-28)24-12-13-24;1-6-18-14-36-25-19(13-35)11-20(12-22(25)24(18)37-16-28(3,4)5)39-26(21-8-7-17(2)38-27(21)31)23-15-42(41-40-23)29(9-10-29)30(32,33)34/h1,6-10,15-19,22,32,39-41H,11-14,20H2,2-4H3,(H,37,38);1,8-20,27,30,36,38-39H,7H2,2-5H3,(H,35,37);1,5-11,14-19,24,27,30,35,37-38H,4,12-13H2,2H3,(H,34,36);1,7-8,11-12,14-15,26,39-41H,9-10,16H2,2-5H3,(H,36,37)/t32-;2*27-,30+;26-/m0110/s1.
What are the key properties of 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[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)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2244.99 g/mol, XLogP of 26.20, 32 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-(1-cyclopropylcyclopropyl)-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]-3-ethynyl-4-N-[(1R)-1-phenylpropyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(2-fluoro-6-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 159921839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).