10782450 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 8 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 13 6 8 9 8 16 10 16 7 8 10 7 11 12 14 15 13 26 27 28 29 30 31 17 18 32 19 33 34 21 22 20 35 20 36 37 23 38 24 39 25 40 25 41 42 2 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 5.4641 6.4103 4.5981 3.732 5.4641 6.9939 6.4103 5.4641 6.721 4.5981 7.9939 6.721 4.5981 6.0531 7.6995 3.732 3.732 6.3638 8.0102 7.3423 2.866 3.732 2 2.866 2 7.9939 8.6139 7.9939 7.3103 6.9136 6.1317 5.4465 8.1136 3.1951 5.9497 8.6168 7.5349 2.866 4.269 1.4631 2.866 1.4631 2.3282 -0.9766 -1.1718 0.3281 0.3281 -0.1719 0.6329 -0.6719 -1.9271 0.8281 -0.1719 1.5834 1.8282 -2.6714 -2.1333 -0.6719 2.3282 -3.6219 -3.0838 -3.8282 1.8282 3.3282 2.3282 3.8282 3.3282 -0.7919 -0.1719 0.4481 1.3908 2.1727 1.776 -2.5436 -1.6719 -0.9819 -4.0834 -3.2117 -4.4175 1.2082 3.6382 2.0182 4.4482 3.6382 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 5 6 9 9 14 15 17 17 18 19 21 22 23 24 6 8 8 16 10 16 7 8 10 7 14 15 18 19 21 22 20 20 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001600000003C608000000000005801FC00001E00000000000C0C819F0437F0DF0C1000A803A67364008280293702A009D821B864D8882872C0DDF1842508688002C8C9A71C89C09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,6-dimethyl-7-phenyl-pyrrolo[2,3-d]pyrimidin-4-yl)-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,6-dimethyl-7-phenyl-4-pyrrolo[2,3-d]pyrimidinyl)-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,6-dimethyl-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,6-dimethyl-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl)-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,6-dimethyl-7-phenyl-pyrrolo[2,3-d]pyrimidin-4-yl)-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5,6-dimethyl-7-phenyl-pyrrolo[2,3-d]pyrimidin-4-yl)-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17N3O/c1-14-15(2)24(17-11-7-4-8-12-17)21-18(14)19(22-13-23-21)20(25)16-9-5-3-6-10-16/h3-13H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HRCMOEHECLJCFW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.137162174 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N(C2=NC=NC(=C12)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N(C2=NC=NC(=C12)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.137162174 25 0 0 0 0 0 0 0 1 -1