70850437 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 7 7 7 7 7 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 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 21 21 22 23 23 23 6 12 35 12 14 19 20 40 18 21 20 22 7 8 24 9 25 26 10 27 28 11 29 30 11 31 32 33 34 13 16 36 15 17 18 19 17 37 38 20 39 22 23 41 42 43 44 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 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 8.1226 6.8335 5.5443 3.732 3.732 8.4333 9.4118 7.7654 9.7225 8.0761 9.0546 7.1441 6.4763 5.855 5.5443 5.4978 5.1871 4.5981 6.1279 4.5981 2.866 2.866 2 8.8474 9.4324 10.0256 7.2185 7.3829 10.2694 10.105 8.0556 7.4623 9.581 8.8234 8.5367 6.6689 5.0837 4.5804 6.7479 5.7369 2.3291 2.31 1.4631 1.69 0.8304 -0.3264 -3.0926 -1.2879 -3.2879 1.7809 1.9871 2.5252 2.9376 3.4757 3.6819 0.6241 1.3684 -0.5326 -1.4831 1.1622 0.2117 -1.7879 -2.2879 -2.7879 -1.7879 -2.7879 -1.2879 1.3194 1.3674 1.8997 2.8172 2.0373 2.6456 3.4255 4.0954 3.563 4.0096 4.2572 0.3689 1.9578 1.6237 0.0838 -2.2879 -3.6819 -3.0979 -0.7509 -0.9779 -1.8248 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 12 13 14 15 15 16 18 21 12 14 19 20 18 21 20 22 13 16 17 18 19 17 20 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000001600000003C588000000000005801FE00001C00100000000C28C11F043FF0BEC99000A0033667640082802DB112A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyridin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cyclohexyl-6-(2-methyl-5<I>H</I>-pyrrolo[2,3-b]pyrazin-7-yl)pyridin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyridin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclohexyl-6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyridin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclohexyl-[6-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2-pyridyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N5/c1-12-10-19-18-17(21-12)14(11-20-18)15-8-5-9-16(23-15)22-13-6-3-2-4-7-13/h5,8-11,13H,2-4,6-7H2,1H3,(H,19,20)(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AFEBSJZNNFDJCH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.17969569 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C2C(=N1)C(=CN2)C3=NC(=CC=C3)NC4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C2C(=N1)C(=CN2)C3=NC(=CC=C3)NC4CCCCC4 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 2021.05.07 307.17969569 23 0 0 0 0 0 0 0 1 -1