71691218 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 54 55 56 57 58 59 60 8 8 7 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 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 27 28 28 29 29 30 30 31 31 33 33 33 14 27 32 33 8 9 12 10 11 13 13 16 13 17 17 26 47 10 34 35 11 36 37 38 39 40 41 14 15 19 20 42 18 22 18 23 21 43 21 44 45 24 46 25 48 25 49 50 28 29 51 52 53 30 54 31 55 32 56 32 57 58 59 60 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 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 54 55 56 57 58 59 60 9.8622 8.1301 8.1301 6.3981 4.666 5.5321 4.666 7.2641 8.1301 6.3981 7.2641 8.9962 5.5321 9.8622 8.9962 3.8 4.666 3.8 10.7282 9.8622 10.7282 2.9061 2.9061 2 2 5.5321 10.7282 5.5321 6.3981 6.3981 7.2641 7.2641 8.1301 7.6626 6.8656 8.3422 8.7407 6.186 5.7875 6.8656 7.6626 8.4592 11.2651 9.8622 11.2651 2.9132 4.1291 2.9132 1.4643 1.4643 10.4182 11.2651 11.0382 4.9951 6.3981 6.3981 7.801 7.5101 8.1301 8.7501 1.5 -3.5 2.5 1.5 1.5 -0 -1.5 3 1.5 2.5 1 3 1 2.5 4 1 -0.5 -0 3 4.5 4 1.5347 -0.5347 1.0208 -0.0208 -2 1 -3 -1.5 -3.5 -2 -3 -4.5 3.475 3.475 0.9174 1.6077 3.0826 2.3923 0.5251 0.5251 4.31 2.69 5.12 4.31 2.1546 -1.81 -1.1546 1.3329 -0.3329 0.4631 0.69 1.5369 -3.31 -0.88 -4.12 -1.69 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 12 12 14 15 16 16 17 18 19 20 22 23 24 26 26 28 29 30 31 13 16 13 17 14 15 19 20 18 22 18 23 21 21 24 25 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 593 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C78C1020000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122A00998203F6C988E6EE2C4F9DB9534286CD013D8E827B0C0000E00400000000210000080000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methoxyphenyl)-[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27N5O2/c1-32-20-13-11-19(12-14-20)27-25-21-7-3-4-8-22(21)28-26(29-25)31-17-15-30(16-18-31)23-9-5-6-10-24(23)33-2/h3-14H,15-18H2,1-2H3,(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DRQLXVQYLOBQFU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.21647512 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H27N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)N4CCN(CC4)C5=CC=CC=C5OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)N4CCN(CC4)C5=CC=CC=C5OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 441.21647512 33 0 0 0 0 0 0 0 1 -1