25182616 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 9 8 8 8 7 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 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 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 17 17 18 18 19 20 22 22 24 24 24 25 25 25 26 26 26 29 29 29 30 30 31 32 32 33 33 34 34 35 36 36 38 39 39 39 35 21 29 19 37 14 16 19 20 23 48 22 24 25 23 28 23 27 27 31 59 28 32 60 37 39 65 14 15 40 41 42 43 16 18 17 20 44 21 45 22 21 46 47 49 50 51 52 53 54 27 28 30 55 56 57 31 58 61 33 34 35 37 36 62 38 38 63 64 66 67 68 1 1 1 2 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 6.8957 8.6278 4.0035 9.4938 5.2927 6.8957 2.6678 7.7618 8.6278 10.44 8.6278 8.6278 6.6865 5.6978 6.8957 6.0297 6.0297 7.7618 4.3142 6.8957 7.7618 3.6464 7.7618 2 2.3572 9.4938 9.4938 8.6278 9.4938 10.44 11.0236 7.7618 7.7618 6.8957 6.8957 6.0297 8.6278 6.0297 7.7618 6.6856 7.303 5.1082 5.8265 5.4928 8.2987 3.4151 4.1727 6.3588 1.5385 1.5859 2.4615 2.9465 2.1646 1.7679 9.1838 10.0308 9.8038 10.6326 10.6326 9.1647 11.6436 6.8957 5.4928 5.4928 9.1647 8.0718 7.2248 7.4518 4.8716 -2.1284 -3.1387 3.3716 -4.2955 -1.1284 -4.6273 0.3716 -1.1284 -0.9331 1.8716 4.8716 -5.1002 -5.2032 -4.1284 -3.6284 -2.6284 -3.6284 -4.0892 -2.1284 -2.6284 -4.8335 -0.6284 -5.3716 -3.6768 0.3716 -0.6284 0.8716 -2.6284 0.6764 -0.1284 2.3716 3.3716 1.8716 3.8716 2.3716 3.8716 3.3716 5.3716 -5.7202 -5.1662 -5.395 -5.8097 -2.3184 -3.9384 -5.4088 -5.1612 -0.8184 -4.9576 -5.8331 -5.7857 -3.4842 -3.0875 -3.8694 -3.1653 -2.9384 -2.0914 1.2657 -1.5224 2.1816 -0.1284 1.2516 2.0616 3.6816 5.1816 5.9086 5.6816 4.8347 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 15 15 16 17 18 20 26 26 26 30 32 32 33 34 35 36 23 28 23 27 27 31 16 18 17 20 21 21 27 28 30 31 33 34 35 36 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 867 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 4 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 00000371E07BF100000000000000000000000000000162C000003C608000000000005801FC00001F00100000000C0CC19B0E3FF6DFC99400A80237777400828829B522A009D9A1BF6CD88E6EFAC4FDFB9535A86CD613D8E967B8D8B28E08400100040210001080020008042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-indolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[[1-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7<I>H</I>-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-<I>N</I>-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[[1-[2-(dimethylamino)ethanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoranyl-N-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-indolin-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H29FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HZTYDQRUAWIZRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 532.23466498 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H29FN8O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 532.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=C4)C(=O)CN(C)C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=C4)C(=O)CN(C)C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 128 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 532.23466498 39 0 0 0 0 0 0 0 1 -1