6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile

C122H127Cl3F3N33O2S — CID 158889587

About 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile

6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile (PubChem CID 158889587) has the molecular formula C122H127Cl3F3N33O2S and a molecular weight of 2283.01 g/mol. Its IUPAC name is 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile
• PubChem CID: 158889587
• Molecular Formula: C122H127Cl3F3N33O2S
• Molecular Weight: 2283.01 g/mol
• Exact Mass: 2279.96
• IUPAC Name: 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C)COC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN([C@@H](C)CF)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(C)c5)c4c3)c3cccnc3)NN2)CC1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)(C)C)NN4)c4cscn4)cc23)cc1Cl
• InChI: InChI=1S/C34H36N8O2.C32H33ClFN9.C29H32F2N8.C27H26Cl2N8S/c1-7-21-16-36-30-22(15-35)13-23(14-27(30)29(21)37-18-33(2,3)4)38-31(28-17-42(40-39-28)34(5)19-44-20-34)25-9-8-10-26-24(25)11-12-41(6)32(26)43;1-3-42-11-8-25(9-12-42)43-19-29(40-41-43)31(21-5-4-10-36-17-21)39-24-14-26-30(38-23-6-7-28(34)20(2)13-23)22(16-35)18-37-32(26)27(33)15-24;1-7-19-14-33-27-20(13-32)10-21(11-23(27)26(19)34-16-29(4,5)6)36-28(22-8-9-25(31)35-18(22)3)24-15-39(38-37-24)17(2)12-30;1-15-5-6-17(8-20(15)28)33-24-16(10-30)11-31-25-19(24)7-18(9-21(25)29)34-26(23-13-38-14-32-23)22-12-37(36-35-22)27(2,3)4/h1,8-14,16-17,31,38-40H,18-20H2,2-6H3,(H,36,37);4-7,10,13-15,17-19,25,31,39-41H,3,8-9,11-12H2,1-2H3,(H,37,38);1,8-11,14-15,17,28,36-38H,12,16H2,2-6H3,(H,33,34);5-9,11-14,26,34-36H,1-4H3,(H,31,33)/t2*31-;17-,28-;26-/m0001/s1
• InChIKey: JEBFNEZQAJVILP-UEZHGQLRSA-N
• XLogP: 22.76
• TPSA: 425.30 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2283.01
LogP ≤ 5	22.76
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	36

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-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile?

The IUPAC name of 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile (CID 158889587) is 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile.

What is the SMILES notation for 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile?

The canonical SMILES for 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C)COC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN([C@@H](C)CF)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(C)c5)c4c3)c3cccnc3)NN2)CC1.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C(C)(C)C)NN4)c4cscn4)cc23)cc1Cl.

What is the InChIKey of 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile?

The InChIKey is JEBFNEZQAJVILP-UEZHGQLRSA-N. The full InChI is InChI=1S/C34H36N8O2.C32H33ClFN9.C29H32F2N8.C27H26Cl2N8S/c1-7-21-16-36-30-22(15-35)13-23(14-27(30)29(21)37-18-33(2,3)4)38-31(28-17-42(40-39-28)34(5)19-44-20-34)25-9-8-10-26-24(25)11-12-41(6)32(26)43;1-3-42-11-8-25(9-12-42)43-19-29(40-41-43)31(21-5-4-10-36-17-21)39-24-14-26-30(38-23-6-7-28(34)20(2)13-23)22(16-35)18-37-32(26)27(33)15-24;1-7-19-14-33-27-20(13-32)10-21(11-23(27)26(19)34-16-29(4,5)6)36-28(22-8-9-25(31)35-18(22)3)24-15-39(38-37-24)17(2)12-30;1-15-5-6-17(8-20(15)28)33-24-16(10-30)11-31-25-19(24)7-18(9-21(25)29)34-26(23-13-38-14-32-23)22-12-37(36-35-22)27(2,3)4/h1,8-14,16-17,31,38-40H,18-20H2,2-6H3,(H,36,37);4-7,10,13-15,17-19,25,31,39-41H,3,8-9,11-12H2,1-2H3,(H,37,38);1,8-11,14-15,17,28,36-38H,12,16H2,2-6H3,(H,33,34);5-9,11-14,26,34-36H,1-4H3,(H,31,33)/t2*31-;17-,28-;26-/m0001/s1.

What are the key properties of 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile?

6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile has a molecular weight of 2283.01 g/mol, XLogP of 22.76, 29 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-(3-tert-butyl-1,2-dihydrotriazol-5-yl)-(1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-(4-fluoro-3-methylanilino)quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[(2S)-1-fluoropropan-2-yl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-8-carbonitrile;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-(3-methyloxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-8-carbonitrile is sourced from PubChem (CID 158889587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).