6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine

C132H135BrCl2F5N33S2 — CID 161352712

About 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine

6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine (PubChem CID 161352712) has the molecular formula C132H135BrCl2F5N33S2 and a molecular weight of 2493.70 g/mol. Its IUPAC name is 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine.

Molecular Properties

• Compound Name: 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine
• PubChem CID: 161352712
• Molecular Formula: C132H135BrCl2F5N33S2
• Molecular Weight: 2493.70 g/mol
• Exact Mass: 2489.95
• IUPAC Name: 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine
• SMILES: C#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4ncsc34)cc12)c1ccccc1.C#Cc1cnc2c(Br)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4nc(N)sc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(CF)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4cn(C)nc34)cc2c1NCC(C)(C)C.CNC1(CF)CC1
• InChI: InChI=1S/C34H29ClN8S.C33H33FN8.C31H32ClF3N8.C29H31BrN8S.C5H10FN/c1-2-3-11-28(21-8-5-4-6-9-21)40-31-22(17-36)18-37-32-26(31)15-23(16-27(32)35)39-33(30-19-43(42-41-30)24-13-14-24)25-10-7-12-29-34(25)44-20-38-29;1-5-21-17-37-30-22(16-35)14-23(15-26(30)29(21)38-20-32(2,3)4)39-31(25-8-6-10-27-24(25)9-7-13-36-27)28-18-42(41-40-28)33(19-34)11-12-33;1-6-18-14-36-27-22(25(18)37-17-29(2,3)4)12-20(13-23(27)32)38-28(21-9-7-8-19-15-42(5)40-26(19)21)24-16-43(41-39-24)30(10-11-30)31(33,34)35;1-5-16-13-32-25-20(24(16)33-15-29(2,3)4)11-17(12-21(25)30)34-26(23-14-38(37-36-23)18-9-10-18)19-7-6-8-22-27(19)39-28(31)35-22;1-7-5(4-6)2-3-5/h1,4-10,12,15-16,18-20,24,28,33,39,41-42H,3,11,13-14H2,(H,37,40);1,6-10,13-15,17-18,31,39-41H,11-12,19-20H2,2-4H3,(H,37,38);1,7-9,12-16,28,38-39,41H,10-11,17H2,2-5H3,(H,36,37);1,6-8,11-14,18,26,34,36-37H,9-10,15H2,2-4H3,(H2,31,35)(H,32,33);7H,2-4H2,1H3/t28-,33+;31-;28-;26-;/m1000./s1
• InChIKey: VODATOBLWCHPRM-RAHOPEKPSA-N
• XLogP: 26.78
• TPSA: 399.12 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2493.70
LogP ≤ 5	26.78
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine?

The IUPAC name of 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine (CID 161352712) is 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine.

What is the SMILES notation for 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine?

The canonical SMILES for 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine is C#CCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4ncsc34)cc12)c1ccccc1.C#Cc1cnc2c(Br)cc(N[C@H](C3=CN(C4CC4)NN3)c3cccc4nc(N)sc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(C#N)cc(N[C@H](C3=CN(C4(CF)CC4)NN3)c3cccc4ncccc34)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4cn(C)nc34)cc2c1NCC(C)(C)C.CNC1(CF)CC1.

What is the InChIKey of 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine?

The InChIKey is VODATOBLWCHPRM-RAHOPEKPSA-N. The full InChI is InChI=1S/C34H29ClN8S.C33H33FN8.C31H32ClF3N8.C29H31BrN8S.C5H10FN/c1-2-3-11-28(21-8-5-4-6-9-21)40-31-22(17-36)18-37-32-26(31)15-23(16-27(32)35)39-33(30-19-43(42-41-30)24-13-14-24)25-10-7-12-29-34(25)44-20-38-29;1-5-21-17-37-30-22(16-35)14-23(15-26(30)29(21)38-20-32(2,3)4)39-31(25-8-6-10-27-24(25)9-7-13-36-27)28-18-42(41-40-28)33(19-34)11-12-33;1-6-18-14-36-27-22(25(18)37-17-29(2,3)4)12-20(13-23(27)32)38-28(21-9-7-8-19-15-42(5)40-26(19)21)24-16-43(41-39-24)30(10-11-30)31(33,34)35;1-5-16-13-32-25-20(24(16)33-15-29(2,3)4)11-17(12-21(25)30)34-26(23-14-38(37-36-23)18-9-10-18)19-7-6-8-22-27(19)39-28(31)35-22;1-7-5(4-6)2-3-5/h1,4-10,12,15-16,18-20,24,28,33,39,41-42H,3,11,13-14H2,(H,37,40);1,6-10,13-15,17-18,31,39-41H,11-12,19-20H2,2-4H3,(H,37,38);1,7-9,12-16,28,38-39,41H,10-11,17H2,2-5H3,(H,36,37);1,6-8,11-14,18,26,34,36-37H,9-10,15H2,2-4H3,(H2,31,35)(H,32,33);7H,2-4H2,1H3/t28-,33+;31-;28-;26-;/m1000./s1.

What are the key properties of 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine?

6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine has a molecular weight of 2493.70 g/mol, XLogP of 26.78, 34 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(S)-(2-amino-1,3-benzothiazol-7-yl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]-8-bromo-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;6-[[(S)-1,3-benzothiazol-7-yl-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-8-chloro-4-[[(1R)-1-phenylpent-4-ynyl]amino]quinoline-3-carbonitrile;8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-(2-methylindazol-7-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine;4-(2,2-dimethylpropylamino)-3-ethynyl-6-[[(S)-[3-[1-(fluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-quinolin-5-ylmethyl]amino]quinoline-8-carbonitrile;1-(fluoromethyl)-N-methylcyclopropan-1-amine is sourced from PubChem (CID 161352712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).