44571449 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 17 16 9 8 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 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 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 22 22 23 23 26 26 27 28 28 29 29 30 30 32 33 33 33 34 34 35 35 36 36 37 38 38 39 31 21 23 37 17 19 30 33 11 12 15 13 14 16 25 26 56 24 27 25 27 13 40 41 14 42 43 44 45 46 47 17 48 49 50 51 52 18 20 53 20 21 54 22 24 55 24 25 28 29 57 31 58 32 59 31 32 60 34 61 62 35 36 37 63 38 64 39 39 65 66 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 5.4641 10.7404 2 12.9118 5.4641 15.5855 17.4126 8.9282 8.9282 8.0622 16.3945 15.69 17.308 16.6035 14.6719 18.3261 13.8629 13.8629 12.3241 12.9118 11.3241 10.7404 9.7942 9.7942 8.9282 8.0622 8.0622 7.1962 8.0622 6.3301 6.3301 7.1962 5.4641 4.5981 3.732 4.5981 2.866 3.732 2.866 15.9485 16.7412 15.54 15.0715 17.458 17.9265 17.0495 16.2568 14.2259 15.0186 18.5783 18.8925 18.0739 14.3645 12.7203 10.9331 9.4651 7.5252 7.1962 8.5991 7.1962 5.6762 6.0747 3.732 5.135 3.732 2.3291 1 2.1953 -2 2.191 -1 2.319 3.1324 1 4 2.5 1.7312 3.3135 2.1379 3.7202 1.9122 3.5392 2.5 3.5 3 3.809 3 3.8047 2.5 3.5 2 0.5 3.5 1 -0.5 -0.5 0.5 -1 -2 -2.5 -2 -3.5 -2.5 -4 -3.5 1.3005 1.2172 3.9151 3.2702 1.5363 2.1812 4.1509 4.2342 1.4815 1.3982 2.9728 3.7913 4.1056 3.8644 4.3987 4.394 0.69 3.81 1.62 -0.81 -1.62 -2.5826 -1.8923 -1.38 -3.81 -4.62 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 9 9 10 10 17 18 19 21 22 23 23 26 26 28 29 30 30 34 34 35 36 37 38 21 23 17 19 24 27 25 27 18 20 20 22 24 24 25 28 29 31 32 31 32 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 782 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1004400000000000000000000000001224000003C788100000000005801FE00001F06100000000C0EE1DE2E37F7B7C81448AC03A673640083A8A9352FF049D83DBE6FD88E6E73E5FFFB973D2CECD013F8E9A7BCD9A28E00400000020008000080000004001000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-2-furyl]thieno[3,2-d]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methyl-1-piperazinyl)methyl]-2-furanyl]-4-thieno[3,2-d]pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-chloro-4-(3-fluorobenzyl)oxy-phenyl]-[6-[5-[(4-methylpiperazino)methyl]-2-furyl]thieno[3,2-d]pyrimidin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H27ClFN5O2S/c1-35-9-11-36(12-10-35)16-22-6-8-26(38-22)27-15-24-28(39-27)29(33-18-32-24)34-21-5-7-25(23(30)14-21)37-17-19-3-2-4-20(31)13-19/h2-8,13-15,18H,9-12,16-17H2,1H3,(H,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MFBTVPWNHQVGPL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 563.1558022 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H27ClFN5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 564.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CC2=CC=C(O2)C3=CC4=C(S3)C(=NC=N4)NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)F)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CC2=CC=C(O2)C3=CC4=C(S3)C(=NC=N4)NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 563.1558022 39 0 0 0 0 0 0 0 1 -1