69560969 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 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 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 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 8 9 36 10 15 10 17 16 22 45 6 7 10 29 8 30 31 9 32 33 11 34 12 35 13 14 37 38 39 19 40 20 41 16 18 17 42 22 23 21 43 21 44 46 47 24 25 26 48 27 49 28 50 28 51 52 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 6 7 10 29 3 1 8 1 6 11 34 3 1 9 1 7 12 35 3 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 4.5981 8.0622 7.1962 9.8744 6.3301 5.4641 6.3301 4.5981 5.4641 7.1962 3.732 5.4641 2.866 3.732 8.9282 8.9282 8.0622 9.8744 2 2.866 2 10.458 10.1851 9.5172 11.1636 9.8279 11.4743 10.8064 6.8671 5.0656 5.8626 6.9407 6.5422 4.5981 4.9272 4.0611 6.0841 5.4641 4.8441 2.866 4.269 8.0622 1.4631 2.866 10.067 1.4631 11.078 8.9106 11.5777 9.4138 12.0809 10.999 0.8689 -0.1311 -1.6311 -1.9358 -0.1311 -0.6311 0.8689 -0.1311 1.3689 -0.6311 -0.6311 2.3689 -0.1311 -1.6311 -0.6311 -1.6311 -2.1311 -0.3264 -0.6311 -2.1311 -1.6311 -1.1311 0.6241 1.3684 0.8304 2.319 1.7809 2.5252 0.1789 -1.1061 -1.1061 0.7612 1.4515 -0.7511 1.6789 1.1789 2.3689 2.9889 2.3689 0.4889 -1.9411 -2.7511 -0.3211 -2.7511 -2.5252 -1.9411 -1.1311 1.2406 0.3689 2.7804 1.9087 3.1145 8 8 8 8 8 8 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 8 9 11 11 13 14 15 15 16 18 19 20 23 23 24 25 26 27 10 15 10 17 16 22 10 11 12 13 14 19 20 16 18 17 22 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000001600000003C788100000000005801FC00001C00100000000D28C11F043FD0B6C99000A0033667640082802D3112A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-6-phenyl-4-piperidyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-6-phenyl-4-piperidinyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-6-phenylpiperidin-4-yl)-7-phenyl-5<I>H</I>-pyrrolo[3,2-d]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-6-phenylpiperidin-4-yl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-6-phenyl-piperidin-4-yl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-6-phenyl-4-piperidyl)-7-phenyl-5H-pyrrolo[3,2-d]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24N4/c1-16-12-19(13-21(27-16)18-10-6-3-7-11-18)24-26-15-22-23(28-24)20(14-25-22)17-8-4-2-5-9-17/h2-11,14-16,19,21,25,27H,12-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IKKNIVPHVVAAAZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.20009678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(CC(N1)C2=CC=CC=C2)C3=NC=C4C(=N3)C(=CN4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(CC(N1)C2=CC=CC=C2)C3=NC=C4C(=N3)C(=CN4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.20009678 28 3 0 3 0 0 0 0 1 -1