69016702 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 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 13 13 15 15 16 17 17 18 18 19 20 20 21 21 23 23 24 25 25 26 26 27 28 28 29 27 14 21 36 11 22 14 22 12 24 22 43 44 8 10 13 12 17 10 11 14 30 16 15 16 31 18 20 32 19 33 19 34 35 23 37 25 26 24 38 39 27 40 28 41 29 29 42 45 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 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 9.9182 8.1862 8.1862 9.0522 3.8001 9.9182 5.5201 4.656 7.3201 6.4262 7.3201 3.7881 5.5201 8.1862 2.924 6.4262 4.6599 2.9278 3.7958 2.012 9.0522 9.0522 2 2.9001 9.0522 9.9182 9.9182 10.7842 10.7842 6.4334 4.9844 6.4334 5.198 2.3921 3.7982 7.6492 1.48 1.4607 2.9001 8.5152 9.9182 11.3212 9.9182 10.4551 11.3212 -3.31 -0.31 2.69 1.19 2.2041 2.69 1.1692 0.6659 1.19 0.6553 2.19 1.1625 2.2108 0.69 0.6592 2.7247 -0.3341 -0.3408 -0.8375 1.1625 -0.81 2.19 2.2041 2.7284 -1.81 -0.31 -2.31 -0.81 -1.81 0.0354 2.5229 3.3446 -0.6421 -0.6529 -1.4575 -0.62 0.8443 2.5099 3.3484 -2.12 0.31 -0.5 3.31 2.38 -2.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 7 7 8 8 9 9 9 11 12 13 15 15 17 18 20 21 21 23 25 26 27 28 11 22 14 22 12 24 10 13 12 17 10 11 14 16 15 16 18 20 19 19 23 25 26 24 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B80000010000000000000000000000000000000003C78C1020000000000B1FE00001C0050000001AC08C11E043DF0F6C81000A003366764008280293102A409D8203864B88828E2C0D9D1842408689002C8CA371080C00E88000200010200001000040002040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-(3-bromophenyl)-6-(8-quinolyl)quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-(3-bromophenyl)-6-(8-quinolinyl)quinazoline-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-<I>N</I>-(3-bromophenyl)-6-quinolin-8-ylquinazoline-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-N-(3-bromophenyl)-6-quinolin-8-ylquinazoline-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-(3-bromophenyl)-6-quinolin-8-yl-quinazoline-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-amino-6-(8-quinolyl)quinazolin-4-yl]-(3-bromophenyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H16BrN5/c24-16-6-2-7-17(13-16)27-22-19-12-15(9-10-20(19)28-23(25)29-22)18-8-1-4-14-5-3-11-26-21(14)18/h1-13H,(H3,25,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IOLCVEGJFYCMAA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.05891 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H16BrN5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=C1)C3=CC4=C(C=C3)N=C(N=C4NC5=CC(=CC=C5)Br)N)N=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=C1)C3=CC4=C(C=C3)N=C(N=C4NC5=CC(=CC=C5)Br)N)N=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.05891 29 0 0 0 0 0 0 0 1 -1