56553901 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 17 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 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 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 29 29 29 30 30 30 27 26 29 28 30 9 10 14 12 13 15 15 17 15 21 21 49 50 11 31 32 12 33 34 13 35 36 37 38 39 40 16 41 42 18 19 20 22 23 43 24 44 21 25 26 45 27 47 27 48 28 46 28 51 52 53 54 55 56 1 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 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 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 13.01 2.868 2.868 10.2773 8.1301 6.3981 7.2641 6.3981 9.7773 9.9119 8.7884 8.9564 8.0554 11.2745 7.2641 11.7084 5.532 11.145 12.7056 5.532 6.3981 4.6381 11.5789 13.1395 4.6381 3.732 12.5761 3.732 2.8718 2 10.3697 9.7309 9.9583 10.525 9.015 8.2762 8.5019 9.2664 7.7454 7.4629 11.2127 11.8713 10.5268 13.0548 4.6453 4.6453 11.2297 13.7577 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 3.8255 -0.4913 -2.5396 0.1469 -0.5155 -0.5155 -2.0155 -3.5155 1.0129 -0.784 1.1619 -1.0788 0.4817 0.2216 -1.0155 1.1226 -1.0155 1.9488 1.1973 -2.0155 -2.5155 -0.4808 2.8498 2.0982 -2.5501 -0.9946 2.9245 -2.0363 0.5087 -2.043 1.1956 1.6311 -1.4023 -0.8764 1.7391 1.5112 -1.5005 -1.6157 1.0187 0.299 -0.3953 0.0537 1.9025 0.685 0.1392 -3.1701 3.362 2.1446 -3.8255 -3.8255 0.5063 1.1287 0.5111 -1.5048 -1.735 -2.5811 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 16 16 17 17 18 19 20 20 22 23 24 25 26 15 17 15 21 18 19 20 22 23 24 21 25 26 27 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 536 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 1 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 00000371E07BB0000400000000000000000000000000000000003C6080000580000000B1F400001E02100000000C0EC19E2633F6F7481400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(4-chlorobenzyl)-1,4-diazepan-1-yl]-6,7-dimethoxy-quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H26ClN5O2/c1-29-19-12-17-18(13-20(19)30-2)25-22(26-21(17)24)28-9-3-8-27(10-11-28)14-15-4-6-16(23)7-5-15/h4-7,12-13H,3,8-11,14H2,1-2H3,(H2,24,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FABHEXKBDVVOHZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.1775028 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H26ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCN(CC3)CC4=CC=C(C=C4)Cl)N)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCCN(CC3)CC4=CC=C(C=C4)Cl)N)OC 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 2021.05.07 427.1775028 30 0 0 0 0 0 0 0 1 -1