49789494 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 16 8 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 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 3 4 4 5 5 6 6 6 7 7 9 10 10 11 11 11 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 25 25 26 27 27 28 28 28 29 29 7 10 20 28 8 11 32 8 15 9 15 15 23 38 8 9 12 12 14 13 30 31 33 16 17 18 19 20 34 21 35 24 36 25 37 22 22 39 40 27 41 42 26 43 26 44 45 29 46 47 48 49 50 51 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 6.4103 2 4.5981 3.732 4.5981 2.866 5.4641 4.5981 5.4641 6.9939 3.732 6.4103 3.732 7.9939 3.732 2.866 4.5981 8.4939 8.4939 2.866 4.5981 3.732 2.866 9.4939 9.4939 9.9939 2 2 2 3.52 3.1215 5.135 6.6029 2.3291 5.135 8.1839 8.1839 2.3291 5.135 3.732 3.4766 3.0781 9.8039 9.8039 10.6139 1.4631 1.38 2 2.62 2.5369 1.4631 0.6953 -4 -0.5 1 2.5 2.5 1 0.5 2 1.5 -1 2.3047 -2 1.5 2 -2.5 -2.5 2.366 0.634 -3.5 -3.5 -4 3.5 2.366 0.634 1.5 4 -5 5 -0.4174 -1.1077 -0.81 2.894 -2.19 -2.19 2.903 0.097 2.19 -3.81 -4.62 3.3923 4.0826 2.903 0.097 1.5 3.69 -5 -5.62 -5 5.31 5.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 7 9 10 13 13 14 14 16 17 18 19 20 21 24 25 7 10 8 15 9 15 8 9 12 12 16 17 18 19 20 21 24 25 22 22 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 515 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0004000000000000000000000000001200000003C608000000000005801FC00001E04100000000C0CC1DE0633F7B6C81408A4032662640083A8A9212AB04998BC3E6C988C2E22E4F9DB84342C6CD013E8E827B0C0D00E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-allyl-N4-[(3-methoxyphenyl)methyl]-6-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-[(3-methoxyphenyl)methyl]-6-phenyl-N2-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-<I>N</I>-[(3-methoxyphenyl)methyl]-6-phenyl-2-<I>N</I>-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-N-[(3-methoxyphenyl)methyl]-6-phenyl-2-N-prop-2-enylthieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-[(3-methoxyphenyl)methyl]-6-phenyl-N2-prop-2-enyl-thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 allyl-[4-(m-anisylamino)-6-phenyl-thieno[3,2-d]pyrimidin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N4OS/c1-3-12-24-23-26-19-14-20(17-9-5-4-6-10-17)29-21(19)22(27-23)25-15-16-8-7-11-18(13-16)28-2/h3-11,13-14H,1,12,15H2,2H3,(H2,24,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DUDPJHCRAOFWCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.15143251 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)CNC2=NC(=NC3=C2SC(=C3)C4=CC=CC=C4)NCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)CNC2=NC(=NC3=C2SC(=C3)C4=CC=CC=C4)NCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.15143251 29 0 0 0 0 0 0 0 1 -1