123596 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 16 8 8 8 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 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 1 1 1 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 26 26 27 27 28 29 29 30 30 31 32 32 32 34 34 35 35 36 36 37 38 38 39 40 40 41 42 42 42 3 4 5 42 25 77 13 14 17 15 16 18 25 26 60 28 33 64 33 34 33 37 39 41 15 43 44 16 45 46 47 48 49 50 19 51 52 53 54 55 20 21 22 56 23 57 24 58 24 59 25 27 29 28 61 30 31 62 31 32 63 65 66 67 35 36 38 39 37 68 69 40 70 71 41 72 73 74 75 76 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 12.3447 5.8067 13.2107 11.8447 12.8447 1.4766 1.4766 4.9407 6.6728 4.9407 5.8067 1.4766 0.6106 2.3426 0.6106 2.3426 1.4766 1.4766 2.3426 3.2087 2.3426 4.0747 3.2087 4.0747 4.9407 5.8067 5.8067 6.6728 6.6728 7.5388 7.5388 8.4048 5.8067 4.0747 3.2087 4.0747 4.9407 3.2087 2.3426 2.3426 1.4766 11.4787 0.3985 0 2.9532 2.5547 0 0.3985 2.5547 2.9532 1.2646 0.866 0.8566 1.4766 2.0966 3.2087 1.8057 4.6116 3.2087 4.4038 5.2698 6.6728 8.0757 7.2097 8.7148 8.9418 8.0948 3.5378 4.9407 3.7456 2.3426 2.3426 0.9397 11.1687 10.9417 11.7887 13.7477 6.7055 6.12 7.2055 7.5715 5.8394 3.62 1.62 7.62 10.62 10.62 12.12 10.62 3.12 3.12 2.12 2.12 4.62 0.62 5.12 4.62 6.12 5.12 6.62 6.12 6.62 8.12 9.12 9.62 7.62 9.12 8.12 9.62 11.12 11.12 10.62 12.12 12.62 9.62 11.12 9.12 9.62 6.2055 3.7026 3.0123 3.0123 3.7026 2.2277 1.5374 1.5374 2.2277 5.2026 4.5123 0.62 0 0.62 4 6.43 4.81 7.24 7.93 9.43 7 7.81 10.93 9.0831 9.93 10.1569 12.43 13.24 9.31 11.74 8.5 9.31 6.7424 5.8955 5.6685 6.8955 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 19 19 20 21 22 23 26 26 27 28 29 30 34 35 35 36 38 40 33 34 33 37 39 41 20 21 22 23 24 24 27 29 28 30 31 31 36 38 39 37 40 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 799 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8004000000000000000000000000000000000003C78B102000000000001F400001E04100800000C08C19E04BFD097C81082A803357774708280293502A009D8213864D88868F2C0DDD1942508689402C8C9A71888008E48000000040200009000000008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methanesulfonic acid;4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-<I>N</I>-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 mesylic acid;4-[(4-methylpiperazino)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YLMAHDNUQAMNNX-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 589.24712380 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H35N7O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 589.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 149 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 589.24712380 42 0 0 0 0 0 0 0 2 -1