21003831 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 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 26 27 27 27 13 27 6 7 10 8 9 11 10 14 14 15 8 28 29 9 30 31 32 33 34 35 12 13 16 15 18 19 17 20 21 37 22 23 36 24 38 25 39 26 40 25 41 42 43 44 45 46 47 26 48 49 50 51 52 53 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 48 49 50 51 52 53 2.934 4.666 4.666 5.5321 4.666 5.5321 3.8 5.5321 3.8 4.666 4.666 3.8 3.8 5.5321 3.8 5.5321 6.3981 2.9061 3.8 2.9061 5.5321 6.3981 7.2641 2 4.666 2 2.068 6.1426 5.7441 3.588 3.1894 5.7441 6.1426 3.1894 3.588 6.3981 6.069 2.9132 3.2631 2.9132 6.069 7.0181 6.3981 5.7781 6.9541 7.801 7.5741 1.4643 4.666 1.4643 1.758 1.531 2.378 -2.5 0.5 -1.5 2 3.5 -0 0 -1 -1 1.5 -2.5 2 -3 3 3 -3 3.5 1.4653 -4 3.5347 -4 4.5 3 1.9792 -4.5 3.0208 -3 -0.1077 0.5826 0.5826 -0.1077 -1.5826 -0.8923 -0.8923 -1.5826 2.88 -2.69 0.8454 -4.31 4.1546 -4.31 4.5 5.12 4.5 2.4631 2.69 3.5369 1.6671 -5.12 3.3329 -2.4631 -3.31 -3.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 10 11 11 12 12 13 15 16 18 19 20 21 24 10 14 14 15 12 13 16 15 18 19 20 21 24 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 465 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122A00998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-isopropyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propan-2-ylquinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-propan-2-ylquinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-propan-2-ylquinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-propan-2-yl-quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-isopropyl-4-[4-(2-methoxyphenyl)piperazino]quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N4O/c1-16(2)21-23-18-9-5-4-8-17(18)22(24-21)26-14-12-25(13-15-26)19-10-6-7-11-20(19)27-3/h4-11,16H,12-15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QXEYXWQOUWEGSU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.21066147 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NC2=CC=CC=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=NC2=CC=CC=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.21066147 27 0 0 0 0 0 0 0 1 -1