3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one

C96H70ClF12N23O4 — CID 157471664

IUPAC3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnn2cncc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H17ClF3N5O.C25H19F3N6O.2C23H17F3N6O/c1-14(31-22-21-18(11-6-12-30-21)32-24(26)33-22)19-13-15-7-5-10-17(25(27,28)29)20(15)23(35)34(19)16-8-3-2-4-9-16;1-14(31-22-21-18(11-6-12-30-21)32-24(29)33-22)19-13-15-7-5-10-17(25(26,27)28)20(15)23(35)34(19)16-8-3-2-4-9-16;1-14(30-21-19-11-27-13-31(19)29-12-28-21)18-10-15-6-5-9-17(23(24,25)26)20(15)22(33)32(18)16-7-3-2-4-8-16;1-14(30-20-21-27-10-11-31(21)29-13-28-20)18-12-15-6-5-9-17(23(24,25)26)19(15)22(33)32(18)16-7-3-2-4-8-16/h2-14H,1H3,(H,31,32,33);2-14H,1H3,(H3,29,31,32,33);2*2-14H,1H3,(H,28,29,30)/t4*14-/m0000/s1
InChIKeyBVCLFZVPQZJMDZ-YAUXWJNBSA-N
MW1873.20 g/mol
LogP20.52
Rot. Bonds16

About 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one

3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 157471664) has the molecular formula C96H70ClF12N23O4 and a molecular weight of 1873.20 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID157471664
Molecular FormulaC96H70ClF12N23O4
Molecular Weight1873.20 g/mol
Exact Mass1871.55
IUPAC Name3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnn2cncc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H17ClF3N5O.C25H19F3N6O.2C23H17F3N6O/c1-14(31-22-21-18(11-6-12-30-21)32-24(26)33-22)19-13-15-7-5-10-17(25(27,28)29)20(15)23(35)34(19)16-8-3-2-4-9-16;1-14(31-22-21-18(11-6-12-30-21)32-24(29)33-22)19-13-15-7-5-10-17(25(26,27)28)20(15)23(35)34(19)16-8-3-2-4-9-16;1-14(30-21-19-11-27-13-31(19)29-12-28-21)18-10-15-6-5-9-17(23(24,25)26)20(15)22(33)32(18)16-7-3-2-4-8-16;1-14(30-20-21-27-10-11-31(21)29-13-28-20)18-12-15-6-5-9-17(23(24,25)26)19(15)22(33)32(18)16-7-3-2-4-8-16/h2-14H,1H3,(H,31,32,33);2-14H,1H3,(H3,29,31,32,33);2*2-14H,1H3,(H,28,29,30)/t4*14-/m0000/s1
InChIKeyBVCLFZVPQZJMDZ-YAUXWJNBSA-N
XLogP20.52
TPSA325.64 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001873.20
LogP ≤ 520.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one with MolForge

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Related Compounds

2-Fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137634498
2-Fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137639212
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
4-[3-[1-[5,7-Difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzamide
CID 137657796
N-(4-fluoro-3-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46879461
N-(3-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880140
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)quinoline-4-carboxamide
CID 76282804
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76282805
N-(6-(2-(4-Fluorophenyl)-5,6,7,8-tetrahydroimidazo [1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76283051

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one (CID 157471664) is 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one is C[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnn2cncc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is BVCLFZVPQZJMDZ-YAUXWJNBSA-N. The full InChI is InChI=1S/C25H17ClF3N5O.C25H19F3N6O.2C23H17F3N6O/c1-14(31-22-21-18(11-6-12-30-21)32-24(26)33-22)19-13-15-7-5-10-17(25(27,28)29)20(15)23(35)34(19)16-8-3-2-4-9-16;1-14(31-22-21-18(11-6-12-30-21)32-24(29)33-22)19-13-15-7-5-10-17(25(26,27)28)20(15)23(35)34(19)16-8-3-2-4-9-16;1-14(30-21-19-11-27-13-31(19)29-12-28-21)18-10-15-6-5-9-17(23(24,25)26)20(15)22(33)32(18)16-7-3-2-4-8-16;1-14(30-20-21-27-10-11-31(21)29-13-28-20)18-12-15-6-5-9-17(23(24,25)26)19(15)22(33)32(18)16-7-3-2-4-8-16/h2-14H,1H3,(H,31,32,33);2-14H,1H3,(H3,29,31,32,33);2*2-14H,1H3,(H,28,29,30)/t4*14-/m0000/s1.
What are the key properties of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 1873.20 g/mol, XLogP of 20.52, 16 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[5,1-f][1,2,4]triazin-4-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 157471664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).