18511252 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 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 6 9 36 11 17 11 20 19 23 46 7 8 11 29 7 10 30 31 32 9 33 34 12 35 13 14 37 38 39 15 40 16 41 18 42 18 43 19 21 22 20 44 23 45 24 25 47 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 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 5 7 8 11 29 3 1 6 1 7 10 30 3 1 9 1 8 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 7.1962 10.6603 9.7942 12.4725 8.9282 7.1962 8.0622 8.9282 8.0622 6.3301 9.7942 8.0622 6.3301 5.4641 5.4641 4.5981 11.5263 4.5981 11.5263 10.6603 12.4725 3.732 13.0561 3.732 2.866 2.866 2 2 9.4651 6.6592 7.6636 8.4607 9.5388 9.1403 7.5252 6.6592 8.6822 8.0622 7.4422 6.8671 5.4641 5.4641 4.0611 10.6603 12.6651 12.6651 13.6761 4.269 2.866 2.866 1.4631 1.4631 1.5 0.5 -1 -1.3047 0.5 0.5 -0 1.5 2 -0 -0 3 -1 0.5 -1.5 -0 -0 -1 -1 -1.5 0.3047 -1.5 -0.5 -2.5 -1 -3 -1.5 -2.5 0.81 0.81 -0.4749 -0.4749 1.3923 2.0826 2.31 1.81 3 3.62 3 -1.31 1.12 -2.12 0.31 -2.12 0.8941 -1.894 -0.5 -2.81 -0.38 -3.62 -1.19 -2.81 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 6 9 10 10 13 14 15 16 17 17 19 21 22 22 24 25 26 27 11 17 11 20 19 23 11 10 12 13 14 15 16 18 18 19 21 20 23 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 2021.05.07 497 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 00000371E07B80000000000000000000000000000001600000003C788100000000005801FC00001C00100000000D28C11F043FD0B6C99000A0033667640082802D3112A009D9A03874988868E2C0D9D1942408689002C8C8271080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-methyl-6-(4-phenylphenyl)-4-piperidyl]-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-(4-phenylphenyl)-4-piperidinyl]-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-(4-phenylphenyl)piperidin-4-yl]-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-(4-phenylphenyl)piperidin-4-yl]-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-(4-phenylphenyl)piperidin-4-yl]-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-(4-phenylphenyl)-4-piperidyl]-5H-pyrrolo[3,2-d]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24N4/c1-16-13-20(24-26-15-23-21(28-24)11-12-25-23)14-22(27-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,15-16,20,22,25,27H,13-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OFYMRMVSZVTIOY-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=C(C=C2)C3=CC=CC=C3)C4=NC=C5C(=N4)C=CN5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(CC(N1)C2=CC=C(C=C2)C3=CC=CC=C3)C4=NC=C5C(=N4)C=CN5 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