bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

C110H106Cl3F8N33OS — CID 157213428

About bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile

bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (PubChem CID 157213428) has the molecular formula C110H106Cl3F8N33OS and a molecular weight of 2198.71 g/mol. Its IUPAC name is bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• PubChem CID: 157213428
• Molecular Formula: C110H106Cl3F8N33OS
• Molecular Weight: 2198.71 g/mol
• Exact Mass: 2195.80
• IUPAC Name: bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile
• SMILES: C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3scnc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3nc(C)oc3C)cc2c1NCC(C)(C)C.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(F)c(C)c3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(F)c(C)c3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1
• InChI: InChI=1S/C28H32ClF2N7O.C28H30F2N8S.2C27H22ClF2N9/c1-7-17-12-32-24-19(23(17)33-14-27(4,5)6)10-18(11-20(24)29)35-25(22-15(2)39-16(3)34-22)21-13-38(37-36-21)28(8-9-28)26(30)31;1-6-17-12-32-23-18(11-31)9-19(10-20(23)22(17)33-14-27(3,4)5)35-24(25-16(2)34-15-39-25)21-13-38(37-36-21)28(7-8-28)26(29)30;2*1-14-6-18(12-34-27(14)30)36-24-16(9-31)11-33-26-20(24)7-17(8-21(26)28)35-25(15-2-5-23(29)32-10-15)22-13-39(38-37-22)19-3-4-19/h1,10-13,25-26,35-37H,8-9,14H2,2-6H3,(H,32,33);1,9-10,12-13,15,24,26,35-37H,7-8,14H2,2-5H3,(H,32,33);2*2,5-8,10-13,19,25,35,37-38H,3-4H2,1H3,(H,33,36)/t25-;24-;2*25-/m1111/s1/i;;2*25D
• InChIKey: ASDLFEQKMUMNOP-KTMPZFEYSA-N
• XLogP: 22.20
• TPSA: 418.85 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2198.71
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

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 bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The IUPAC name of bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile (CID 157213428) is bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile.

What is the SMILES notation for bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The canonical SMILES for bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3scnc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3nc(C)oc3C)cc2c1NCC(C)(C)C.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(F)c(C)c3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.[2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(F)c(C)c3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)nc1.

What is the InChIKey of bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

The InChIKey is ASDLFEQKMUMNOP-KTMPZFEYSA-N. The full InChI is InChI=1S/C28H32ClF2N7O.C28H30F2N8S.2C27H22ClF2N9/c1-7-17-12-32-24-19(23(17)33-14-27(4,5)6)10-18(11-20(24)29)35-25(22-15(2)39-16(3)34-22)21-13-38(37-36-21)28(8-9-28)26(30)31;1-6-17-12-32-23-18(11-31)9-19(10-20(23)22(17)33-14-27(3,4)5)35-24(25-16(2)34-15-39-25)21-13-38(37-36-21)28(7-8-28)26(29)30;2*1-14-6-18(12-34-27(14)30)36-24-16(9-31)11-33-26-20(24)7-17(8-21(26)28)35-25(15-2-5-23(29)32-10-15)22-13-39(38-37-22)19-3-4-19/h1,10-13,25-26,35-37H,8-9,14H2,2-6H3,(H,32,33);1,9-10,12-13,15,24,26,35-37H,7-8,14H2,2-5H3,(H,32,33);2*2,5-8,10-13,19,25,35,37-38H,3-4H2,1H3,(H,33,36)/t25-;24-;2*25-/m1111/s1/i;;2*25D.

What are the key properties of bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile?

bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile has a molecular weight of 2198.71 g/mol, XLogP of 22.20, 30 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for bis(8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-4-[(6-fluoro-5-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile);8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(R)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-4-(2,2-dimethylpropylamino)-3-ethynylquinoline-8-carbonitrile is sourced from PubChem (CID 157213428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).