49820888 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 15 15 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 29 30 30 31 31 14 20 29 11 12 33 11 21 16 17 14 21 26 29 45 9 10 12 11 14 13 16 32 15 34 17 18 35 19 22 36 23 37 24 25 38 23 39 40 27 41 28 42 27 28 43 44 30 31 46 47 48 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 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 6.9487 6.545 7.473 8.9522 4.666 8.595 8.1913 6.3981 7.3059 5.5321 7.9737 6.5011 4.666 7.6165 3.8 5.5321 3.8 2.9061 2.9061 7.2594 9.2629 2 2 6.5915 8.2379 7.8807 6.9022 8.5485 7.5235 7.8342 7.1663 6.0397 7.7232 4.666 6.069 2.9132 2.9132 9.8696 1.4643 1.4643 5.9848 8.6519 6.4881 9.1552 8.798 8.4408 6.5596 7.3589 1.188 -3.1521 4.4859 3.4209 1.288 1.7261 -2.614 3.288 2.8829 2.788 3.6272 4.2767 3.288 1.9323 2.788 1.788 1.788 3.3226 1.2533 0.2375 2.4704 2.8088 1.7672 -0.5068 0.0313 -1.6635 -1.4573 -0.9192 -3.3584 -4.3089 -5.0532 4.6908 5.0532 3.908 1.478 3.9426 0.6334 2.3426 3.1209 1.4551 -0.3789 0.4928 -1.9188 -1.0471 -2.7419 -4.4367 -4.9253 -5.6425 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 3 3 4 4 5 5 6 6 8 8 9 9 10 10 13 15 15 17 18 19 20 20 22 24 25 26 26 11 12 11 21 16 17 14 21 9 12 11 14 13 16 15 17 18 19 22 23 24 25 23 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C7881000000000058B1FE00001E00100000000C0CC19F043DF6FEC99400A80337777400828829B122A009D9A03E6CD88C2EE2C4F9DB8E3C28EED41BC8E8A7B0D0E20E80400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[5-(3-quinolyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[5-(3-quinolinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[(5-quinolin-3-yl-7<I>H</I>-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[[5-(3-quinolyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H17N5O2/c1-2-21(30)29-17-7-9-18(10-8-17)31-24-22-19(13-26-23(22)27-14-28-24)16-11-15-5-3-4-6-20(15)25-12-16/h2-14H,1H2,(H,29,30)(H,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZFOWASQZQGPAHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.13822480 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H17N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC(=O)NC1=CC=C(C=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC(=O)NC1=CC=C(C=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.13822480 31 0 0 0 0 0 0 0 1 -1