70502902 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 57 58 59 60 61 8 8 8 7 7 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 17 18 18 20 20 21 21 22 22 23 23 24 25 27 27 28 28 29 29 30 30 31 31 32 33 33 33 34 34 34 25 33 26 34 60 61 11 12 15 13 14 16 15 17 15 19 16 20 16 23 19 47 48 13 35 36 14 37 38 39 40 41 42 18 21 19 22 24 27 25 43 26 44 24 45 46 26 28 29 30 49 31 50 32 51 32 52 53 54 55 56 57 58 59 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 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 57 58 59 60 61 1.4061 1.4061 5.7677 6.6682 8.4003 4.9362 5.8022 9.2663 10.1324 4.9362 7.5343 6.6682 8.4003 7.5343 5.8022 9.2663 4.0702 4.0702 4.9362 10.1324 3.1762 3.1762 10.9984 10.9984 2.2702 2.2702 10.1324 10.9984 9.2663 10.9984 9.2663 10.1324 1.4099 0.5381 7.1358 7.9328 6.4562 6.0577 8.6124 9.0109 7.9328 7.1358 3.1834 3.1834 11.5353 11.5353 5.4731 4.3993 11.5353 8.7294 11.5353 8.7294 10.1324 2.0299 1.4123 0.7899 0.8461 0 0.2302 6.3046 5.2307 3.3342 1.2858 11.9413 3.31 4.31 3.31 1.81 5.81 4.31 0.31 2.81 4.31 3.31 4.81 2.81 4.81 2.81 1.81 1.31 6.31 3.3447 1.2753 4.81 5.81 2.8308 1.7892 7.31 7.81 7.81 8.81 8.81 9.31 4.3341 1.7825 2.335 2.335 4.8926 4.2023 2.7274 3.4177 5.285 5.285 3.9646 0.6554 4.5 6.12 0 0 7.5 7.5 9.12 9.12 9.93 4.3318 4.9541 4.3365 2.3206 2.0904 1.2444 12.2513 12.2513 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 17 17 18 18 20 21 22 23 25 27 27 28 29 30 31 15 17 15 19 16 20 16 23 18 21 19 22 24 25 26 24 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 614 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 00000371E07BB0000000000000000000000000000000000000003C78B1020000000000B1FC00001E00100800000C0CC19E063FF6F7481400A003366764008288293122A009D8203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0930E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-amine;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-[4-(4-phenyl-2-pyrimidinyl)-1-piperazinyl]-4-quinazolinamine;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-amine;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-amine;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-amine;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [6,7-dimethoxy-2-[4-(4-phenylpyrimidin-2-yl)piperazino]quinazolin-4-yl]amine;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H25N7O2.H2O/c1-32-20-14-17-19(15-21(20)33-2)28-24(29-22(17)25)31-12-10-30(11-13-31)23-26-9-8-18(27-23)16-6-4-3-5-7-16;/h3-9,14-15H,10-13H2,1-2H3,(H2,25,28,29);1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QAEDVMQFEVQDRT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.21753775 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H27N7O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=NC=CC(=N4)C5=CC=CC=C5)N)OC.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=NC=CC(=N4)C5=CC=CC=C5)N)OC.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.21753775 34 0 0 0 0 0 0 0 2 -1