52110489 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 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 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 15 16 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 13 26 7 8 11 9 10 12 12 15 12 16 16 25 43 9 29 30 10 31 32 33 34 35 36 13 14 18 19 37 17 21 17 22 20 38 20 39 40 23 41 24 42 24 44 45 27 46 47 48 49 50 28 51 52 53 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 1 1 1 1 1 1 2 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 9.8622 8.1301 6.3981 4.666 5.5321 4.666 8.1301 7.2641 7.2641 6.3981 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 8.3422 8.7407 7.6626 6.8656 6.8656 7.6626 6.186 5.7875 8.4592 11.2651 9.8622 11.2651 2.9132 2.9132 4.1291 1.4643 1.4643 6.1426 5.7441 10.4182 11.2651 11.0382 4.9951 6.3981 6.935 1 2 1 1 -0.5 -2 1 2.5 0.5 2 2.5 0.5 2 3.5 0.5 -1 -0.5 2.5 4 3.5 1.0347 -1.0347 0.5208 -0.5208 -2.5 0.5 -3.5 -4 0.4174 1.1077 2.975 2.975 0.0251 0.0251 2.5826 1.8923 3.81 2.19 4.62 3.81 1.6546 -1.6546 -2.31 0.8329 -0.8329 -2.6077 -1.9174 -0.0369 0.19 1.0369 -3.81 -4.62 -3.69 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 11 11 13 14 15 15 16 17 18 19 21 22 23 12 15 12 16 13 14 18 19 17 21 17 22 20 20 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 495 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122A00998A03F6C988E6EA2C4F9DB9534286CD013D8E82790C0000E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-allyl-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 2-[4-(2-methoxyphenyl)-1-piperazinyl]-N-prop-2-enyl-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-methoxyphenyl)piperazin-1-yl]-<I>N</I>-prop-2-enylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-prop-2-enylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-prop-2-enyl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 allyl-[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25N5O/c1-3-12-23-21-17-8-4-5-9-18(17)24-22(25-21)27-15-13-26(14-16-27)19-10-6-7-11-20(19)28-2/h3-11H,1,12-16H2,2H3,(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LCBSTGUKTXDWAF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.20591044 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)NCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)NCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.20591044 28 0 0 0 0 0 0 0 1 -1