49787212 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 57 58 59 60 61 16 16 9 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 22 23 24 25 25 27 27 27 28 29 29 30 30 31 31 32 33 33 33 13 15 15 22 16 20 21 14 15 17 18 19 23 26 26 27 53 28 30 11 12 13 34 12 35 36 37 38 14 16 39 40 20 41 42 21 43 44 24 25 45 46 47 48 23 49 50 24 51 26 52 28 54 55 29 31 56 32 33 32 57 58 59 60 61 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 9.0327 8.0622 11.9121 6.3301 9.8418 6.3301 6.3301 4.5981 3.732 10.4176 10.3131 11.2266 10.0109 10.5109 8.9282 11.5054 5.4641 7.1962 6.3301 5.4641 7.1962 8.0622 7.1962 7.1962 5.4641 5.4641 4.5981 3.732 2.866 2.866 2 2 2.866 9.8052 9.6946 10.4631 11.5733 11.6726 11.4622 12.107 4.8535 5.252 7.4082 7.8067 5.252 4.8535 7.8067 7.4082 8.6728 8.2742 7.7331 4.9272 4.0611 4.8101 5.2087 2.866 1.4631 1.4631 2.246 2.866 3.486 -2.6893 -1.1948 -1.0131 4.8052 -1.288 2.8052 -0.1948 -0.1948 -2.6948 -3.8107 -4.8052 -4.3985 -2.8972 -2.0312 -1.6948 -1.9266 3.3052 3.3052 1.8052 4.3052 4.3052 -0.1948 0.3052 1.3052 1.3052 0.3052 -1.1948 -1.6948 -1.1948 -3.1948 -1.6948 -2.6948 -4.1948 -3.9077 -4.8485 -5.4068 -4.9125 -3.9678 -2.5451 -2.0766 3.4129 2.7226 2.7226 3.4129 4.8879 4.1976 4.1976 4.8879 -0.3024 0.3879 1.6152 1.6152 0.1152 -1.7774 -1.0871 -0.5747 -1.3848 -3.0048 -4.1948 -4.8148 -4.1948 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 9 9 13 19 19 23 25 28 29 30 31 13 15 14 15 23 26 28 30 14 24 25 24 26 29 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1006000000000000000000018000001600000002C58B000000000000001F800001F04100000000D08E5D606B3F193C81408A4012662640082F1A9610A380998B43864988A60E2E0D9D1972408689002D8C8271080000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[5-cyclopropyl-4-(fluoromethyl)thiazol-2-yl]sulfanylmethyl]-N-[(6-methyl-2-pyridyl)methyl]-4-morpholino-pyridin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[[5-cyclopropyl-4-(fluoromethyl)-2-thiazolyl]thio]methyl]-N-[(6-methyl-2-pyridinyl)methyl]-4-(4-morpholinyl)-2-pyridinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[5-cyclopropyl-4-(fluoromethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-<I>N</I>-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[5-cyclopropyl-4-(fluoromethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-ylpyridin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[5-cyclopropyl-4-(fluoranylmethyl)-1,3-thiazol-2-yl]sulfanylmethyl]-N-[(6-methylpyridin-2-yl)methyl]-4-morpholin-4-yl-pyridin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-[[[5-cyclopropyl-4-(fluoromethyl)thiazol-2-yl]thio]methyl]-4-morpholino-2-pyridyl]-[(6-methyl-2-pyridyl)methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H28FN5OS2/c1-16-3-2-4-18(27-16)14-26-22-12-20(30-7-9-31-10-8-30)11-19(28-22)15-32-24-29-21(13-25)23(33-24)17-5-6-17/h2-4,11-12,17H,5-10,13-15H2,1H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UVODWQBIRAXBMK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.17193104 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H28FN5OS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C4CC4)CF)N5CCOCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)CNC2=CC(=CC(=N2)CSC3=NC(=C(S3)C4CC4)CF)N5CCOCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 117 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.17193104 33 0 0 0 0 0 0 0 1 -1