68725801 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 53 8 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 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 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 28 28 28 14 27 28 10 11 12 12 13 12 16 13 14 39 8 9 29 30 10 31 32 11 33 34 35 36 37 38 15 17 18 16 19 20 21 22 40 41 42 23 43 24 44 25 45 26 46 24 47 48 27 49 27 50 51 52 53 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 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 14 1 6 17 18 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 53 5.0321 8.9962 6.3981 5.5321 4.666 4.666 8.1301 8.1301 7.2641 7.2641 6.3981 5.5321 4.666 5.5321 3.8 3.8 6.3981 6.0321 2.9061 2.9061 6.3981 7.2641 2 2 7.2641 8.1301 8.1301 8.9962 8.7407 8.3422 8.3422 8.7407 7.6626 6.8656 6.8656 7.6626 6.186 5.7875 4.1291 6.569 6.3421 5.4951 2.9132 2.9132 5.8612 7.2641 1.4643 1.4643 7.2641 8.6671 8.3762 8.9962 9.6162 -1.866 -3 2.5 1 2.5 -0.5 3.5 2.5 4 2 3.5 2 0.5 -1 1 2 -1.5 -0.134 0.4653 2.5347 -2.5 -1 0.9792 2.0208 -3 -1.5 -2.5 -4 3.3923 4.0826 1.9174 2.6077 4.475 4.475 1.525 1.525 4.0826 3.3923 -0.81 -0.444 0.403 0.176 -0.1546 3.1546 -2.81 -0.38 0.6671 2.3329 -3.62 -1.19 -4 -4.62 -4 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 13 14 15 15 16 17 17 19 20 21 22 23 25 26 12 13 12 16 15 1 16 19 20 21 22 23 24 25 26 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 495 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000002000000000000000000000000000000003C7881000000000000B1F400001E00300000000C0CC39E0633F6F7C81400A003266264008288292122A00998203E6C988C2EA2C4F9DB8434286CD013C8E82790D0830E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-iodo-1-(4-methoxyphenyl)ethyl]-2-(1-piperidyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-iodo-1-(4-methoxyphenyl)ethyl]-2-(1-piperidinyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-iodo-1-(4-methoxyphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-iodo-1-(4-methoxyphenyl)ethyl]-2-piperidin-1-ylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-iodanyl-1-(4-methoxyphenyl)ethyl]-2-piperidin-1-yl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-iodo-1-(4-methoxyphenyl)ethyl]-(2-piperidinoquinazolin-4-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25IN4O/c1-22(23,16-10-12-17(28-2)13-11-16)26-20-18-8-4-5-9-19(18)24-21(25-20)27-14-6-3-7-15-27/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DGVHMANABFOFQM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.10731 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25IN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)OC)(NC2=NC(=NC3=CC=CC=C32)N4CCCCC4)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=C(C=C1)OC)(NC2=NC(=NC3=CC=CC=C32)N4CCCCC4)I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.10731 28 1 0 1 0 0 0 0 1 -1