56935233 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 17 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 1 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 6 6 7 7 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 12 5 8 9 8 22 12 22 6 10 7 11 8 12 13 14 15 16 17 18 19 30 20 31 23 32 24 33 25 34 26 35 21 36 21 37 29 38 27 39 27 40 28 41 28 42 43 44 45 46 47 1 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 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 2.866 4.6783 2.866 2 5.2619 4.6783 3.732 3.732 4.9889 6.2619 4.9889 2.866 4.3211 5.9674 6.7619 6.7619 4.3211 5.9674 4.6318 6.2781 5.6103 2 7.7619 7.7619 4.6318 6.2781 8.2619 5.6103 5.9209 3.7144 6.3815 6.4519 6.4519 3.7144 6.3815 4.2177 6.8848 1.4631 8.0719 8.0719 4.2177 6.8848 8.8819 5.8029 5.3316 6.1135 6.5102 2.4753 -0.3295 -0.5247 0.9753 0.4753 1.28 0.9753 -0.0247 -1.28 0.4753 2.2305 1.4753 -2.0243 -1.4862 -0.3908 1.3413 2.9748 2.4367 -2.9748 -2.4367 -3.181 -0.0247 -0.3908 1.3413 3.9253 3.3872 0.4753 4.1316 -4.1316 -1.8964 -1.0247 -0.9277 1.8782 2.847 1.9753 -3.4363 -2.5646 -0.3347 -0.9277 1.8782 4.3868 3.5151 0.4753 4.7209 -4.3242 -4.7209 -3.9389 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 8 2 2 3 3 4 4 5 6 7 7 9 9 10 10 11 11 13 14 15 16 17 18 19 20 23 24 25 26 5 8 8 22 12 22 6 7 8 12 13 14 15 16 17 18 19 20 23 24 25 26 21 21 27 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07B00000400000000000000000000000001600000003C60C100000000005801FC00001C02000000000C0A811F2437F0DF0C1000A003266364008280293106A009D8202866988828E2C1DBD1842408688002C8C8271080C00E88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-5,6-diphenyl-7-(p-tolyl)pyrrolo[2,3-d]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7-(4-methylphenyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7-(4-methylphenyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7-(4-methylphenyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloranyl-7-(4-methylphenyl)-5,6-diphenyl-pyrrolo[2,3-d]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-5,6-diphenyl-7-(p-tolyl)pyrrolo[2,3-d]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H18ClN3/c1-17-12-14-20(15-13-17)29-23(19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)22-24(26)27-16-28-25(22)29/h2-16H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DPTDSDGPGIFMFX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.1189253 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H18ClN3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C(=C(C3=C2N=CN=C3Cl)C4=CC=CC=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C(=C(C3=C2N=CN=C3Cl)C4=CC=CC=C4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.1189253 29 0 0 0 0 0 0 0 1 -1