69022112 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 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 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 18 19 20 20 21 21 21 22 22 22 23 23 23 25 25 26 27 28 28 28 16 18 16 26 28 9 15 39 10 16 40 15 24 19 24 24 53 54 10 11 29 12 30 13 31 32 14 33 34 14 35 36 37 38 17 19 20 21 22 23 25 26 41 42 43 44 45 46 47 48 49 50 27 51 27 52 55 56 57 1 1 2 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 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 9 4 11 10 29 2 1 10 5 9 12 30 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 5.532 7.2641 2.868 6.3981 6.3981 7.2641 6.3981 8.1301 7.2641 7.2641 8.1301 8.1301 8.9962 8.9962 6.3981 6.3981 5.532 5.532 5.532 4.6381 5.532 4.532 6.532 7.2641 4.6381 3.732 3.732 2 7.2641 7.2641 8.5287 7.7316 7.7316 8.5287 9.6067 9.2082 9.2082 9.6067 5.8611 5.8611 4.6453 4.912 5.532 6.152 4.532 3.912 4.532 6.532 7.152 6.532 4.6453 3.1963 8.1301 8.6671 2.3079 1.4619 1.6921 -2.56 -2.56 1.9158 0.94 -1.06 2.44 3.94 3.94 0.44 -0.56 0.94 -1.06 0.44 -0.56 1.94 -2.06 2.44 -3.56 3.44 1.9053 -4.56 -3.56 -3.56 3.44 3.9747 2.4192 3.4608 2.4125 1.06 -1.18 1.415 1.415 -1.535 -1.535 0.3323 1.0226 -1.1426 -0.4523 0.63 -0.75 1.2854 -4.56 -5.18 -4.56 -2.94 -3.56 -4.18 -4.18 -3.56 -2.94 4.5946 3.7729 4.56 3.63 2.9506 2.7204 1.8744 8 8 8 8 5 5 8 8 8 8 8 8 8 6 6 7 7 9 10 15 17 17 19 20 25 26 15 24 19 24 4 5 17 19 20 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 527 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C6080000000000000B1F000001E00100000000C6CC19E0633FEF6C81400A80326627C008288292122A00998A03E6C998C6EA2C4F9DB9C34286CD613C8E827B0C0100E00400100000200000080020000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl N-[(1R,2S)-2-[(2-amino-6-methoxy-quinazolin-4-yl)amino]cyclohexyl]carbamate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1R,2S)-2-[(2-amino-6-methoxy-4-quinazolinyl)amino]cyclohexyl]carbamic acid tert-butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl <I>N</I>-[(1<I>R</I>,2<I>S</I>)-2-[(2-amino-6-methoxyquinazolin-4-yl)amino]cyclohexyl]carbamate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl N-[(1R,2S)-2-[(2-amino-6-methoxyquinazolin-4-yl)amino]cyclohexyl]carbamate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl N-[(1R,2S)-2-[(2-azanyl-6-methoxy-quinazolin-4-yl)amino]cyclohexyl]carbamate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1R,2S)-2-[(2-amino-6-methoxy-quinazolin-4-yl)amino]cyclohexyl]carbamic acid tert-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H29N5O3/c1-20(2,3)28-19(26)24-16-8-6-5-7-15(16)22-17-13-11-12(27-4)9-10-14(13)23-18(21)25-17/h9-11,15-16H,5-8H2,1-4H3,(H,24,26)(H3,21,22,23,25)/t15-,16+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IDOQDDRJCTUEIQ-JKSUJKDBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.22703980 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H29N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)NC1CCCCC1NC2=NC(=NC3=C2C=C(C=C3)OC)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC2=NC(=NC3=C2C=C(C=C3)OC)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.22703980 28 2 2 0 0 0 0 0 1 -1