69920190 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 35 9 8 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 23 24 24 25 25 25 26 27 27 28 28 29 29 30 26 12 16 17 25 13 14 41 19 23 22 23 22 50 51 10 11 12 31 13 32 33 14 34 35 15 36 37 38 39 40 42 43 44 17 18 21 19 45 20 21 22 46 24 26 27 47 48 49 28 29 52 30 53 30 54 1 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 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 12 3 9 15 36 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 12.9844 11.2524 5.1242 5.1242 2.5357 8.6543 9.5203 8.6543 4.2639 4.2678 3.396 5.128 3.4037 2.5319 5.996 5.9882 5.9882 6.8943 7.7883 7.7883 6.8943 8.6543 9.5203 10.3863 5.128 11.2524 10.3863 12.1184 11.2524 12.1184 4.8021 4.8779 4.4821 2.9956 3.7927 5.6638 3.804 3.007 1.9217 2.3176 2 6.3039 6.5341 5.688 6.9015 6.9015 4.508 5.1304 5.748 9.1912 8.1174 9.8494 12.6553 11.2524 1.6396 -1.3604 0.1637 -1.8846 2.6737 0.1396 -1.3604 -2.8604 1.6671 2.6671 1.1704 1.1637 3.1704 1.6738 1.6604 -0.3396 -1.3812 0.1743 -0.3604 -1.3604 -1.8951 -1.8604 -0.3604 0.1396 -2.8845 -0.3604 1.1396 0.1396 1.6396 1.1396 1.975 2.557 3.2489 0.697 0.6939 0.8517 3.6438 3.6469 1.7838 1.092 2.9858 1.1223 1.9683 2.1985 0.7942 -2.515 -2.8869 -3.5045 -2.8822 -3.1704 -3.1704 1.4496 -0.1704 2.2596 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 16 16 17 18 19 20 20 24 24 26 27 28 29 19 23 22 23 15 17 18 21 19 20 21 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1000010000000000000000000000000000000003C7881000000000000B1F400001F0050000001AD1CE19F0E33F6F6C81400A003266264008288292122A40998A03EECB88D2EA2C4F9DB863C2AEED01BCAEA37B0D0130E22400102000240004480020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromo-2-fluoro-phenyl)-6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromo-2-fluorophenyl)-6-methoxy-7-[1-(4-piperidinyl)ethoxy]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromo-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromo-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromanyl-2-fluoranyl-phenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-bromo-2-fluoro-phenyl)-6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24BrFN4O2/c1-12(13-5-7-26-8-6-13)30-20-11-18-16(10-19(20)29-2)21(25)28-22(27-18)15-4-3-14(23)9-17(15)24/h3-4,9-13,26H,5-8H2,1-2H3,(H2,25,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AFWHQWMPBIDEHS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.10667 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H24BrFN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=C(N=C3N)C4=C(C=C(C=C4)Br)F)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=C(N=C3N)C4=C(C=C(C=C4)Br)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.10667 30 1 0 1 0 0 0 0 1 -1