49820732 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 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 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 11 12 12 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 24 25 26 26 27 27 13 15 25 10 11 29 10 17 13 17 16 24 19 25 39 9 10 13 11 12 28 14 16 21 30 18 20 31 32 19 33 22 23 34 24 35 23 36 37 38 26 27 40 41 42 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 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 8.0622 3.732 9.8744 8.0622 7.1962 9.8279 4.5981 8.9282 9.8744 8.9282 10.458 10.1851 8.0622 11.1636 7.1962 9.5172 7.1962 6.3301 5.4641 7.1962 11.4743 5.4641 6.3301 10.8064 3.732 2.866 2 11.078 10.067 11.5777 8.9106 6.6592 6.3301 7.7331 12.0809 4.9272 6.3301 10.999 4.5981 2.866 2 1.4631 0.697 2.197 -2.1077 -2.303 -0.803 2.1471 0.697 -0.803 -0.4982 -1.803 -1.303 0.4523 -0.303 0.6585 1.197 1.1966 -1.803 0.697 1.197 2.197 1.609 2.197 2.697 2.3533 1.197 0.697 1.197 -1.303 -2.697 0.197 1.0687 -2.113 0.077 2.507 1.7369 2.507 3.317 2.9426 0.077 0.077 1.817 0.887 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 8 9 12 12 14 15 15 18 19 20 21 22 10 11 10 17 13 17 16 24 9 10 13 11 14 16 21 18 20 19 22 23 24 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 531 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C07BB0000000000000000000000000000001600000003C588000000000005801FE00001E00100000000C0CC19B043DF6DEC99400A80237777400828829B122A009D9A03E6CD88C2EE2C4F9DB8E3C28EED41BC8E8A7B0D0630E80000002000000000000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[5-(3-pyridyl)-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 2021.05.07 N-[3-[[5-(3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[(5-pyridin-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 2021.05.07 N-[3-[(5-pyridin-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 2021.05.07 N-[3-[(5-pyridin-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 2021.05.07 N-[3-[[5-(3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15N5O2/c1-2-17(26)25-14-6-3-7-15(9-14)27-20-18-16(13-5-4-8-21-10-13)11-22-19(18)23-12-24-20/h2-12H,1H2,(H,25,26)(H,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RXSINFFGHTYUKL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.12257474 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.4 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=CN=CC=C4 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=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.12257474 27 0 0 0 0 0 0 0 1 -1