70509601 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 17 8 8 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 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 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 18 18 20 20 21 21 22 22 23 25 25 26 26 26 27 27 27 28 28 28 54 16 23 27 24 28 52 53 11 12 15 13 14 16 15 17 15 19 19 41 42 13 29 30 14 31 32 33 34 35 36 20 18 21 19 22 25 37 23 38 24 39 24 26 40 43 44 45 46 47 48 49 50 51 1 2 1 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 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 20 16 37 25 26 40 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 5.7007 9.2663 1.4061 1.4061 6.2007 6.6682 8.4003 4.9362 5.8022 4.9362 6.6682 7.5343 7.5343 8.4003 5.8022 9.2663 4.0702 4.0702 4.9362 10.1324 3.1762 3.1762 2.2702 2.2702 10.9984 11.8644 1.4099 0.5381 6.4562 6.0577 7.1358 7.9328 7.9328 7.1358 8.6124 9.0109 10.1324 3.1834 3.1834 10.9984 5.4731 4.3993 11.5544 12.4013 12.1744 2.0299 1.4123 0.7899 0.8461 0 0.2302 6.7376 5.6637 6.7007 0 8.3286 5.8527 3.8044 10.3435 5.8286 6.8286 5.8286 4.3286 2.8286 6.8286 5.3286 7.3286 5.8286 5.3286 7.3286 5.3286 4.3286 3.8286 6.8286 5.8632 3.7939 5.3494 4.3078 7.3286 6.8286 6.8527 4.3011 7.4112 6.7209 4.8536 4.8536 7.8035 7.8035 5.246 5.9362 6.2086 6.4832 3.174 7.9486 2.5186 2.5186 6.2916 6.5186 7.3655 6.8503 7.4727 6.8551 4.8392 4.609 3.763 10.6535 10.6535 0 8 8 8 8 8 8 8 8 1 8 8 8 8 8 9 9 17 17 18 18 20 21 22 23 15 17 15 19 18 21 19 22 25 23 24 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000400000000000000000000000000000000003C5880000000000000B1F000001E00100800000C0CC19E0633F6F7481400A803277274008288292122A00998203EECD88D6EA2C4F9DB94342A6EC61BCAE9A7B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]but-2-en-1-one;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-buten-1-one;hydrate;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]but-2-en-1-one;hydrate;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]but-2-en-1-one;hydrate;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]but-2-en-1-one;hydrate;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]but-2-en-1-one;hydrate;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H23N5O3.ClH.H2O/c1-4-5-16(24)22-6-8-23(9-7-22)18-20-13-11-15(26-3)14(25-2)10-12(13)17(19)21-18;;/h4-5,10-11H,6-9H2,1-3H3,(H2,19,20,21);1H;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PMGQWRHVSVPJIU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.1673320 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H26ClN5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 411.1673320 28 0 0 0 1 0 1 0 3 -1