53312907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 9 9 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 18 18 20 20 21 22 23 23 24 24 25 26 26 27 27 28 29 29 30 30 31 32 32 33 34 35 35 36 36 37 37 37 37 19 26 34 38 56 38 16 17 40 16 25 21 22 19 25 31 34 52 14 15 17 16 19 18 21 39 20 41 22 23 42 24 27 43 28 44 45 29 30 28 46 47 31 48 32 49 33 33 50 51 35 36 53 54 55 38 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 11.7803 10.4143 10.7803 5.4844 6.0592 13.0124 12.1463 6.0087 7.488 3.2018 7.1308 4.7701 4.9338 5.8416 4.0678 6.5094 5.0369 3.2018 6.1523 2.3358 4.0678 2.3358 1.4418 1.4418 7.7986 5.7951 0.5357 0.5357 5.1272 6.7736 5.4379 7.0843 6.4164 5.0807 4.4129 4.7236 11.2803 12.1463 4.5754 6.2589 3.2018 4.6047 1.449 1.449 8.4053 0 0 4.5206 7.1877 7.6909 6.609 4.1634 3.8062 4.3095 5.3302 13.5493 3.9978 4.3638 5.7298 6.4964 1.9501 4.8638 6.3638 9.7943 8.7294 6.5964 7.0345 3.1068 8.5964 8.1913 8.0964 8.9356 9.5851 8.5964 7.2408 8.0964 7.0964 7.0964 8.631 6.5617 7.7788 5.5459 8.1172 7.0756 4.8016 5.3397 3.8511 4.3892 3.6449 2.1563 1.412 0.4615 4.8638 5.3638 9.9992 10.3616 9.2164 6.7864 9.251 5.9418 7.651 8.4293 6.7635 4.9295 5.8012 4.2613 3.0556 3.2347 1.5398 0 0.3336 5.1738 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 18 20 20 22 23 24 26 26 27 29 30 31 32 16 17 16 25 21 22 19 25 14 17 16 19 18 21 20 22 23 24 27 28 29 30 28 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 729 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9800000000000000000000000000001600000003C7881000000000058B1FE00001F00100800000C0CC19F143DFEFEC99600A80337F77C00828829B122A009D9A03E6CD88C2EE2C4F9DB8E3C28EED41BC8E8A7B0D0E30E80000002000200000000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[5-(3-quinolyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[5-(3-quinolinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-2-propenamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[(5-quinolin-3-yl-7<I>H</I>-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[5-(3-quinolyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]acrylamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H17N5O2.C2HF3O2/c1-2-21(30)29-17-7-5-8-18(11-17)31-24-22-19(13-26-23(22)27-14-28-24)16-10-15-6-3-4-9-20(15)25-12-16;3-2(4,5)1(6)7/h2-14H,1H2,(H,29,30)(H,26,27,28);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HKSXHNMDMGAQAT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.13108856 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H18F3N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC(=O)NC1=CC(=CC=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N=C4.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC(=O)NC1=CC(=CC=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N=C4.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.13108856 38 0 0 0 0 0 0 0 2 -1