3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile

C66H60F6IN15 — CID 159860203

IUPAC3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile
SMILESCC(C)(C)CNc1c(C#CN)cnc2c(I)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12
InChIInChI=1S/C33H31F3IN7.C33H29F3N8/c1-31(2,3)19-41-29-21(9-12-38)17-40-30-25(29)15-20(16-26(30)37)14-24(22-6-4-8-27-23(22)7-5-13-39-27)28-18-44(43-42-28)32(10-11-32)33(34,35)36;1-31(2,3)19-41-30-22(16-38)17-40-29-21(15-37)12-20(14-26(29)30)13-25(23-6-4-8-27-24(23)7-5-11-39-27)28-18-44(43-42-28)32(9-10-32)33(34,35)36/h4-8,13,15-18,24H,10-11,14,19,38H2,1-3H3,(H,40,41);4-8,11-12,14,17-18,25H,9-10,13,19H2,1-3H3,(H,40,41)/t24-;25-/m00/s1
InChIKeyNRAWNDVDBFGOQV-HSOMUZNHSA-N
MW1304.20 g/mol
LogP14.13
Rot. Bonds14

About 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile

3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile (PubChem CID 159860203) has the molecular formula C66H60F6IN15 and a molecular weight of 1304.20 g/mol. Its IUPAC name is 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile.

Molecular Properties

Compound Name3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile
PubChem CID159860203
Molecular FormulaC66H60F6IN15
Molecular Weight1304.20 g/mol
Exact Mass1303.41
IUPAC Name3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile
SMILESCC(C)(C)CNc1c(C#CN)cnc2c(I)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12
InChIInChI=1S/C33H31F3IN7.C33H29F3N8/c1-31(2,3)19-41-29-21(9-12-38)17-40-30-25(29)15-20(16-26(30)37)14-24(22-6-4-8-27-23(22)7-5-13-39-27)28-18-44(43-42-28)32(10-11-32)33(34,35)36;1-31(2,3)19-41-30-22(16-38)17-40-29-21(15-37)12-20(14-26(29)30)13-25(23-6-4-8-27-24(23)7-5-11-39-27)28-18-44(43-42-28)32(9-10-32)33(34,35)36/h4-8,13,15-18,24H,10-11,14,19,38H2,1-3H3,(H,40,41);4-8,11-12,14,17-18,25H,9-10,13,19H2,1-3H3,(H,40,41)/t24-;25-/m00/s1
InChIKeyNRAWNDVDBFGOQV-HSOMUZNHSA-N
XLogP14.13
TPSA210.64 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001304.20
LogP ≤ 514.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile with MolForge

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Related Compounds

4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
CID 124181263
6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
CID 124181356
6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-isoquinolin-5-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
CID 124181357
6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-isoquinolin-8-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
CID 124181358
4-(2,2-dimethylpropylamino)-6-[[(S)-[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile
CID 124181374
6-[[(S)-(6-fluoro-2-methylpyridin-3-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[(2-methyl-2-phenylpropyl)amino]quinoline-3,8-dicarbonitrile
CID 124181428
4-(2,2-dimethylpropylamino)-6-[[(S)-(4-methylisoquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
CID 124181492
4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
CID 124181497
6-[[(S)-(8-cyanoquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
CID 124181528
6-[[(S)-(1-cyanoisoquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
CID 124181654
6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methylpyridin-3-yl)methyl]amino]-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-3,8-dicarbonitrile
CID 124181679
6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-quinolin-5-ylmethyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
CID 124181726

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile?
The IUPAC name of 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile (CID 159860203) is 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile.
What is the SMILES notation for 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile?
The canonical SMILES for 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile is CC(C)(C)CNc1c(C#CN)cnc2c(I)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.
What is the InChIKey of 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile?
The InChIKey is NRAWNDVDBFGOQV-HSOMUZNHSA-N. The full InChI is InChI=1S/C33H31F3IN7.C33H29F3N8/c1-31(2,3)19-41-29-21(9-12-38)17-40-30-25(29)15-20(16-26(30)37)14-24(22-6-4-8-27-23(22)7-5-13-39-27)28-18-44(43-42-28)32(10-11-32)33(34,35)36;1-31(2,3)19-41-30-22(16-38)17-40-29-21(15-37)12-20(14-26(29)30)13-25(23-6-4-8-27-24(23)7-5-11-39-27)28-18-44(43-42-28)32(9-10-32)33(34,35)36/h4-8,13,15-18,24H,10-11,14,19,38H2,1-3H3,(H,40,41);4-8,11-12,14,17-18,25H,9-10,13,19H2,1-3H3,(H,40,41)/t24-;25-/m00/s1.
What are the key properties of 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile?
3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile has a molecular weight of 1304.20 g/mol, XLogP of 14.13, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethynyl)-N-(2,2-dimethylpropyl)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinolin-4-amine;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 159860203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).