68697285 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 17 17 8 8 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 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 21 21 21 22 22 23 24 24 25 27 28 28 28 28 29 29 30 30 30 31 31 31 32 32 32 65 66 25 32 26 11 17 43 12 18 17 23 18 48 49 20 23 26 29 55 12 13 33 14 34 15 35 36 16 37 38 16 39 40 41 42 19 21 20 22 24 44 45 46 25 47 26 27 50 27 51 29 30 31 52 53 54 56 57 58 59 60 61 62 63 64 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 5 13 12 33 2 1 12 6 11 14 34 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 0 6.9816 4.4191 10.5473 7.9492 7.9492 8.8152 7.0832 7.9492 9.6813 8.8152 8.8152 9.6813 9.6813 10.5473 10.5473 7.9492 7.9492 7.0832 7.0832 8.8152 6.1892 8.8152 6.1892 5.2832 9.6813 5.2832 10.5473 10.5473 11.4133 9.6813 3.5511 8.2783 8.8152 10.0798 9.2827 9.2827 10.0798 11.1579 10.7593 10.7593 11.1579 7.4123 8.5052 9.3522 9.1252 6.1964 7.0832 6.5462 6.1964 4.7474 10.0103 10.7593 11.1579 9.1443 11.7233 11.9502 11.1033 9.9913 9.1443 9.3713 3.8591 3.013 3.2432 1 7.9816 6.335 0 7.6121 9.1363 6.6363 4.6363 8.1363 3.1363 9.6363 10.6363 6.1363 5.1363 6.6363 4.6363 6.1363 5.1363 7.6363 3.6363 8.1363 9.1363 3.1363 7.6016 9.1363 9.6709 8.1154 9.6363 9.1571 12.1363 11.1363 12.6363 12.6363 8.1088 5.8263 4.5163 7.1112 7.1112 4.1613 4.1613 6.0286 6.7189 4.5536 5.2439 6.3263 2.5993 2.8263 3.6732 6.9816 2.5163 3.4463 10.2909 9.4691 11.8263 10.5537 11.2439 10.9463 12.0993 12.9463 13.1732 13.1732 12.9463 12.0993 8.6469 8.4167 7.5706 6.335 0 8 8 8 8 5 5 8 8 8 8 8 8 8 7 7 9 9 11 12 17 19 19 20 22 24 25 17 23 20 23 5 6 19 20 22 24 25 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000600000000000000000000000000000000003C6080000000000000B1F000001E00100000000D2CC19F0633F6F6C81400A803277274008288292322A00998A0BE6C988C6EA2C4F9FB9434286CD613C8E827B0C0100E00400100000200000080020000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-isobutyl-6-methoxy-quinazoline-2-carboxamide;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-6-methoxy-N-(2-methylpropyl)-2-quinazolinecarboxamide;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(1<I>S</I>,2<I>R</I>)-2-(1-aminoethylideneamino)cyclohexyl]amino]-6-methoxy-<I>N</I>-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-6-methoxy-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(1S,2R)-2-(1-azanylethylideneamino)cyclohexyl]amino]-6-methoxy-N-(2-methylpropyl)quinazoline-2-carboxamide;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(1S,2R)-2-(1-aminoethylideneamino)cyclohexyl]amino]-N-isobutyl-6-methoxy-quinazoline-2-carboxamide;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H32N6O2.2ClH/c1-13(2)12-24-22(29)21-26-17-10-9-15(30-4)11-16(17)20(28-21)27-19-8-6-5-7-18(19)25-14(3)23;;/h9-11,13,18-19H,5-8,12H2,1-4H3,(H2,23,25)(H,24,29)(H,26,27,28);2*1H/t18-,19+;;/m1../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JOIFCSVQPCDXCG-QNCHGCKQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.2120297 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H34Cl2N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 485.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)NC3CCCCC3N=C(C)N.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNC(=O)C1=NC2=C(C=C(C=C2)OC)C(=N1)N[C@H]3CCCC[C@H]3N=C(C)N.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.2120297 32 2 2 0 0 0 0 0 3 -1