44454306 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 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 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 31 22 31 11 12 13 15 16 20 10 17 14 17 48 10 19 8 9 10 32 9 33 34 35 36 14 37 38 15 39 40 16 41 42 21 43 44 45 46 47 18 19 23 24 22 25 49 50 51 28 26 52 27 53 29 54 27 55 56 30 57 30 58 59 60 61 62 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 14 5 21 11 43 2 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 8.1301 6.3981 8.1301 5.5321 4.666 4.666 6.3981 7.3981 6.8981 5.5321 5.5321 6.3981 7.2641 5.5321 7.2641 8.1301 4.666 3.8 3.8 8.9962 6.3981 8.9962 2.9061 2.9061 9.8622 2 2 9.8622 10.7282 10.7282 8.1301 5.9597 7.5058 7.9807 7.373 6.4231 4.9215 5.32 5.7875 6.186 7.6626 6.8656 5.5321 6.8656 7.6626 8.7407 8.3422 4.1291 6.7081 6.935 6.0881 2.9132 2.9132 9.8622 1.4643 1.4643 9.8622 11.2651 11.2651 7.5101 8.1301 8.7501 -3.933 -0.933 -1.933 2.567 1.067 4.067 4.067 4.067 4.933 3.567 -0.433 -1.933 -0.433 0.567 -2.433 -0.933 2.067 2.567 3.567 -2.433 1.067 -3.433 2.0323 4.1016 -1.933 2.5462 3.5878 -3.933 -2.433 -3.433 -4.933 4.5054 3.4564 4.279 5.3315 5.3315 -0.3254 -1.0156 -1.8254 -2.5156 0.0419 0.0419 1.187 -2.908 -2.908 -1.0407 -0.3504 0.757 0.5301 1.377 1.6039 1.4124 4.7216 -1.313 2.2341 3.8999 -4.553 -2.123 -3.743 -4.933 -5.553 -4.933 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 14 17 18 18 19 20 20 22 23 24 25 26 28 29 10 17 10 19 5 18 19 23 24 22 25 28 26 27 29 27 30 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000018000000000000003C7881000000000000B1F400001E00100000000D2CC19F0633F6F7C81400A003266264008288292122A00998A03F6C988E6EA2C4F9DB9534286CD013D8E82790C0000E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-N-[(1S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-ethyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-N-[(2S)-1-[4-(2-methoxyphenyl)-1-piperazinyl]propan-2-yl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-<I>N</I>-[(2<I>S</I>)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-cyclopropylquinazolin-4-yl)-[(1S)-2-[4-(2-methoxyphenyl)piperazino]-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N5O/c1-18(17-29-13-15-30(16-14-29)22-9-5-6-10-23(22)31-2)26-25-20-7-3-4-8-21(20)27-24(28-25)19-11-12-19/h3-10,18-19H,11-17H2,1-2H3,(H,26,27,28)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DVJBHFKQRUZCLO-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.25286063 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H31N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1CCN(CC1)C2=CC=CC=C2OC)NC3=NC(=NC4=CC=CC=C43)C5CC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](CN1CCN(CC1)C2=CC=CC=C2OC)NC3=NC(=NC4=CC=CC=C43)C5CC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.25286063 31 1 1 0 0 0 0 0 1 -1