58809418 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 62 63 64 65 66 67 68 69 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 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 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 18 18 18 19 19 19 20 21 21 22 23 23 23 24 24 24 26 26 27 27 28 28 29 29 30 31 32 32 33 33 34 34 35 36 36 36 17 25 31 36 11 12 15 13 14 17 18 20 49 16 20 16 22 17 27 50 25 61 62 13 37 38 14 39 40 41 42 43 44 16 45 46 19 25 47 23 24 48 21 22 26 28 51 52 53 54 55 56 29 57 31 32 30 58 30 59 60 33 34 63 35 64 35 65 66 67 68 69 2 2 1 1 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 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 18 6 19 25 47 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 62 63 64 65 66 67 68 69 5.5321 4.666 8.9962 6.3981 6.3981 4.666 5.5321 4.666 7.2641 6.3981 5.5321 7.2641 5.5321 7.2641 6.3981 5.5321 6.3981 5.5321 6.3981 4.666 3.8 3.8 7.2641 6.3981 5.5321 2.9061 7.2641 2.9061 2 2 8.1301 6.3981 8.1301 6.3981 7.2641 9.8622 4.9215 5.32 7.4762 7.8747 5.32 4.9215 7.8747 7.4762 6.6101 7.0087 5.5321 6.3981 4.1291 7.801 6.9541 7.801 7.5741 7.0181 6.3981 5.7781 2.9132 2.9132 1.4643 1.4643 6.3981 6.935 5.8612 8.6671 5.8612 7.2641 10.1722 10.3991 9.5522 3.56 -5.94 4.56 0.06 2.06 -3.94 -2.44 -0.94 3.56 -5.94 0.56 0.56 1.56 1.56 -0.94 -1.44 3.06 -4.44 -3.94 -2.94 -2.44 -1.44 -4.44 -2.94 -5.44 -2.9747 4.56 -0.9053 -2.4608 -1.4192 5.06 5.06 6.06 6.06 6.56 5.06 0.6677 -0.0226 -0.0226 0.6677 2.1426 1.4523 1.4523 2.1426 -1.5226 -0.8323 -3.82 -4.56 -4.25 3.25 -4.9769 -4.75 -3.9031 -2.94 -2.32 -2.94 -3.5946 -0.2854 -2.7729 -1.1071 -6.56 -5.63 4.75 6.37 6.37 7.18 4.5231 5.37 5.5969 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 18 20 21 21 22 26 27 27 28 29 31 32 33 34 16 20 16 22 6 21 22 26 28 29 31 32 30 30 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 730 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000D2CC19F0633F6F7C81400A803277274008288292122A00998A1BF6C988E6EB2C4F9FB9534286CD613D8E82790C0000E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[4-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]quinazolin-2-yl]methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-quinazolinyl]methyl]-N-(2-methoxyphenyl)-1-piperazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[4-[[(2<I>S</I>)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-<I>N</I>-(2-methoxyphenyl)piperazine-1-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[4-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]amino]quinazolin-2-yl]methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[4-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]quinazolin-2-yl]methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H33N7O3/c1-17(2)23(24(27)34)31-25-18-8-4-5-9-19(18)28-22(30-25)16-32-12-14-33(15-13-32)26(35)29-20-10-6-7-11-21(20)36-3/h4-11,17,23H,12-16H2,1-3H3,(H2,27,34)(H,29,35)(H,28,30,31)/t23-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LEOCJSCBTNAJPG-QHCPKHFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.26448794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H33N7O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C(=O)N)NC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(=O)NC4=CC=CC=C4OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)[C@@H](C(=O)N)NC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(=O)NC4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.26448794 36 1 1 0 0 0 0 0 1 -1