2762720 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 8 7 7 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 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 11 12 13 13 14 14 14 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 23 24 24 24 25 25 26 26 27 27 28 28 29 15 10 15 16 11 13 34 10 12 22 23 49 25 30 30 54 55 30 56 57 12 17 20 31 11 14 15 16 18 19 32 33 35 24 36 37 21 23 25 38 39 40 41 42 22 26 27 43 44 45 46 47 48 28 50 29 51 29 52 53 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 9 12 17 20 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 52 53 54 55 56 57 8.7198 7.4629 5.7308 8.4091 3.7899 4.8648 3.9988 5.7308 9.9927 7.4629 6.5968 8.9927 5.7308 6.5968 8.4091 6.5968 10.4927 4.8648 5.7308 10.4927 3.957 3.2892 4.7617 11.4927 5.7308 3.6464 2.3107 2.6678 2 4.8648 9.6827 6.8089 7.2074 5.1939 6.5968 9.9101 10.6004 5.5188 5.1202 11.0296 10.8027 9.9558 5.2232 11.4927 12.1127 11.4927 5.9429 6.3414 3.5397 4.0604 1.8966 2.4752 1.3933 3.9988 3.4618 5.7308 6.2678 3.4327 2.1774 1.1774 0.8727 3.8753 -2.3226 -3.8226 -3.8226 1.6774 1.1774 0.6774 1.6774 2.1774 -0.3226 2.4821 2.6774 0.8114 2.6774 -0.8226 2.5434 2.2723 3.0166 3.6661 0.8114 -1.8226 1.3218 2.8104 1.1156 1.8598 -3.3226 2.2143 -0.9052 -0.2149 0.8674 3.2974 0.5993 0.2008 -0.24 -0.9303 2.2334 3.0804 2.8534 4.0802 0.1914 0.8114 1.4314 -2.4052 -1.7149 4.4426 0.8603 3.2718 0.5262 1.732 -4.4426 -3.5126 -4.4426 -3.5126 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 9 10 12 13 18 18 21 21 22 26 27 28 15 16 11 13 10 12 22 23 20 11 15 16 21 23 22 26 27 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 808 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA00000000000000000000000000000016200000030400000000000005801F000001E00100000000D08C19E043FC0F3C99000A8033577740082802131022008D9A13864988820F2C0D191842008609302C8C8071880C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[6-(1H-indol-3-yl)-3-oxo-2-sec-butyl-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-butan-2-yl-6-(1H-indol-3-yl)-3-oxo-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-butan-2-yl-6-(1<I>H</I>-indol-3-yl)-3-oxo-7<I>H</I>-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-butan-2-yl-6-(1H-indol-3-yl)-3-oxo-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-butan-2-yl-6-(1H-indol-3-yl)-3-oxidanylidene-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[6-(1H-indol-3-yl)-3-keto-2-sec-butyl-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZWPWSXGBDMGKKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.22770851 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N7O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.22770851 30 1 0 1 0 0 0 0 1 -1