56729254 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 61 62 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 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 14 14 15 16 16 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 27 28 28 29 29 30 30 30 31 31 32 32 33 13 30 7 8 11 9 10 12 12 15 12 17 15 18 44 9 34 35 10 36 37 38 39 40 41 13 14 19 20 42 16 17 23 24 21 25 43 22 45 22 46 28 29 47 26 48 27 49 50 51 52 27 53 54 31 55 32 56 57 58 59 33 60 33 61 62 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 18 6 21 25 43 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 54 55 56 57 58 59 60 61 62 9.8622 8.1301 6.3981 5.5321 4.666 4.666 8.1301 7.2641 7.2641 6.3981 8.9962 5.5321 9.8622 8.9962 4.666 3.8 3.8 5.5321 10.7282 9.8622 5.5321 10.7282 2.9061 2.9061 6.3981 2 2 4.666 6.3981 10.7282 4.666 6.3981 5.5321 8.3422 8.7407 7.6626 6.8656 6.8656 7.6626 6.186 5.7875 8.4592 5.5321 4.1291 11.2651 9.8622 11.2651 2.9132 2.9132 6.7081 6.935 6.0881 1.4643 1.4643 4.1291 6.935 10.4182 11.2651 11.0382 4.1291 6.935 5.5321 1.75 2.75 1.75 0.25 1.75 -1.25 1.75 3.25 1.25 2.75 3.25 1.25 2.75 4.25 -0.25 0.25 1.25 -1.75 3.25 4.75 -2.75 4.25 -0.2847 1.7847 -1.25 0.2292 1.2708 -3.25 -3.25 1.25 -4.25 -4.25 -4.75 1.1674 1.8577 3.725 3.725 0.7751 0.7751 3.3326 2.6423 4.56 -1.13 -1.56 2.94 5.37 4.56 -0.9046 2.4046 -1.7869 -0.94 -0.7131 -0.0829 1.5829 -2.94 -2.94 0.7131 0.94 1.7869 -4.56 -4.56 -5.37 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 11 11 13 14 15 16 16 17 18 19 20 21 21 23 24 26 28 29 31 32 12 15 12 17 13 14 19 20 16 17 23 24 25 22 22 28 29 26 27 27 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 591 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA0000000000000000000000000000000000000003C78C1020000000000B1F400001E00100000000C2CC19E0633F6F7C81400A003266264008288292122A00998A03F6C988E6EA2C4F9DB9534286CD013D8E82790C0800E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methoxyphenyl)-1-piperazinyl]-N-(1-phenylethyl)-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methoxyphenyl)piperazin-1-yl]-<I>N</I>-(1-phenylethyl)quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]-(1-phenylethyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H29N5O/c1-20(21-10-4-3-5-11-21)28-26-22-12-6-7-13-23(22)29-27(30-26)32-18-16-31(17-19-32)24-14-8-9-15-25(24)33-2/h3-15,20H,16-19H2,1-2H3,(H,28,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OBEAAENBYFQJAH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.23721057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H29N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)N4CCN(CC4)C5=CC=CC=C5OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)N4CCN(CC4)C5=CC=CC=C5OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 53.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.23721057 33 1 0 1 0 0 0 0 1 -1