6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C119H132Cl6F2N32O — CID 159330756

About 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 159330756) has the molecular formula C119H132Cl6F2N32O and a molecular weight of 2277.30 g/mol. Its IUPAC name is 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 159330756
• Molecular Formula: C119H132Cl6F2N32O
• Molecular Weight: 2277.30 g/mol
• Exact Mass: 2272.94
• IUPAC Name: 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(C)C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4ocnc4C)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cn(C)cn4)cc23)cc1Cl
• InChI: InChI=1S/C33H37Cl2N9O.2C31H37ClFN7.C24H21Cl2N9/c1-19-6-7-22(13-26(19)34)39-29-21(15-36)16-37-30-25(29)12-23(14-27(30)35)40-31(32-20(2)38-18-45-32)28-17-44(42-41-28)24-8-10-43(11-9-24)33(3,4)5;1-8-19-15-34-28-23(27(19)35-17-30(3,4)5)13-21(14-24(28)32)37-29(22-11-12-26(33)36-18(22)2)25-16-40(39-38-25)31(6,7)20-9-10-20;1-8-20-15-34-28-23(27(20)35-17-30(5,6)7)13-21(14-24(28)32)37-29(22-9-10-26(33)36-19(22)4)25-16-40(39-38-25)31(11-12-31)18(2)3;1-13-3-4-15(6-18(13)25)31-22-14(8-27)9-28-23-17(22)5-16(7-19(23)26)32-24(20-10-30-34-33-20)21-11-35(2)12-29-21/h6-7,12-14,16-18,24,31,40-42H,8-11H2,1-5H3,(H,37,39);1,11-16,20,29,37-39H,9-10,17H2,2-7H3,(H,34,35);1,9-10,13-16,18,29,37-39H,11-12,17H2,2-7H3,(H,34,35);3-7,9-12,24,30,32-34H,1-2H3,(H,28,31)/t31-;2*29-;24-/m1001/s1
• InChIKey: LEYFBKRVUHEEFF-HAHLVHAXSA-N
• XLogP: 25.51
• TPSA: 386.24 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2277.30
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

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-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 159330756) is 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(C)C)CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(C5CCN(C(C)(C)C)CC5)NN4)c4ocnc4C)cc23)cc1Cl.Cc1ccc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CNNN4)c4cn(C)cn4)cc23)cc1Cl.

What is the InChIKey of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is LEYFBKRVUHEEFF-HAHLVHAXSA-N. The full InChI is InChI=1S/C33H37Cl2N9O.2C31H37ClFN7.C24H21Cl2N9/c1-19-6-7-22(13-26(19)34)39-29-21(15-36)16-37-30-25(29)12-23(14-27(30)35)40-31(32-20(2)38-18-45-32)28-17-44(42-41-28)24-8-10-43(11-9-24)33(3,4)5;1-8-19-15-34-28-23(27(19)35-17-30(3,4)5)13-21(14-24(28)32)37-29(22-11-12-26(33)36-18(22)2)25-16-40(39-38-25)31(6,7)20-9-10-20;1-8-20-15-34-28-23(27(20)35-17-30(5,6)7)13-21(14-24(28)32)37-29(22-9-10-26(33)36-19(22)4)25-16-40(39-38-25)31(11-12-31)18(2)3;1-13-3-4-15(6-18(13)25)31-22-14(8-27)9-28-23-17(22)5-16(7-19(23)26)32-24(20-10-30-34-33-20)21-11-35(2)12-29-21/h6-7,12-14,16-18,24,31,40-42H,8-11H2,1-5H3,(H,37,39);1,11-16,20,29,37-39H,9-10,17H2,2-7H3,(H,34,35);1,9-10,13-16,18,29,37-39H,11-12,17H2,2-7H3,(H,34,35);3-7,9-12,24,30,32-34H,1-2H3,(H,28,31)/t31-;2*29-;24-/m1001/s1.

What are the key properties of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 2277.30 g/mol, XLogP of 25.51, 29 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-oxazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-methylanilino)quinoline-3-carbonitrile;8-chloro-4-(3-chloro-4-methylanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-(1-methylimidazol-4-yl)methyl]amino]quinoline-3-carbonitrile;8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-(1-propan-2-ylcyclopropyl)-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 159330756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).