73040958 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 27 28 28 29 29 30 6 9 32 14 15 40 11 21 14 22 26 29 10 13 31 8 11 15 12 16 12 17 19 20 14 33 34 35 36 37 18 38 18 39 41 23 42 24 43 22 26 44 25 45 25 46 47 27 28 48 30 49 30 50 51 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 6 1 10 13 31 3 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 9.8547 7.2764 5.4641 5.4641 3.732 10.1653 7.2764 7.587 8.8762 11.1439 6.3301 8.5655 9.4975 6.3301 7.86 6.9192 8.2083 7.2298 11.8117 11.4545 4.5981 4.5981 12.7902 12.433 13.1009 3.732 2.866 2 2.866 2 9.5587 10.2687 8.9796 9.959 9.0834 9.036 8.48 6.3125 8.4009 7.469 6.8158 11.6191 11.0405 4.0611 13.2043 12.6256 13.7075 2.866 1.4631 2.866 1.4631 1.0994 -2.8236 -1.0188 -3.0188 -0.0188 2.0499 -1.2141 -0.2636 0.8932 2.2561 -1.5188 -0.0573 2.7942 -2.5188 -2.0188 0.4807 1.6375 1.4313 1.5118 3.2066 -1.5188 -2.5188 1.718 3.4129 2.6686 -1.0188 -1.5188 -1.0188 0.4812 -0.0188 1.9221 0.6379 -0.5188 3.2083 3.2557 2.3802 -2.0188 0.3529 2.2268 -3.4129 1.8927 0.9225 3.6681 -2.8288 1.2566 4.0022 2.7964 -2.1388 -1.3288 1.1012 0.2912 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 16 17 19 20 21 23 24 26 27 28 29 14 15 11 21 14 22 26 29 13 11 15 12 16 12 17 19 20 14 18 18 23 24 22 25 25 27 28 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 536 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B80000000000000000000000000000001600000003C788100000000005801FE00001C00100000000C28C11F043FF0BEC99000A0033667640082802DB112A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-phenylethyl)-3-[2-(2-pyridyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-phenylethyl)-3-[2-(2-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1-phenylethyl)-3-(2-pyridin-2-yl-5<I>H</I>-pyrrolo[2,3-b]pyrazin-7-yl)aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-phenylethyl)-3-(2-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-phenylethyl)-3-(2-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-7-yl)aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-phenylethyl-[3-[2-(2-pyridyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H21N5/c1-17(18-8-3-2-4-9-18)29-20-11-7-10-19(14-20)21-15-27-25-24(21)30-23(16-28-25)22-12-5-6-13-26-22/h2-17,29H,1H3,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QLCGILUMVQBUCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.17969569 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H21N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC2=CC=CC(=C2)C3=CNC4=NC=C(N=C34)C5=CC=CC=N5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC2=CC=CC(=C2)C3=CNC4=NC=C(N=C34)C5=CC=CC=N5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.17969569 30 1 0 1 0 0 0 0 1 -1