69608318 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 17 9 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 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 17 17 18 18 20 21 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 30 31 32 32 33 34 35 37 19 31 12 13 16 15 16 44 11 24 45 10 55 56 24 37 35 37 16 21 38 17 18 14 39 40 19 20 26 27 22 25 19 41 20 42 43 46 47 48 23 49 28 34 30 29 50 31 51 32 52 29 53 54 35 36 33 33 57 58 36 59 60 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 3 1 1 10 7 21 16 38 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 5.135 9.4651 6.8671 2.5369 4.269 6.8671 2.5369 8.5991 9.4651 3.403 6.8671 7.7331 6.8671 7.7331 4.269 3.403 6.001 7.7331 6.001 7.7331 4.269 5.135 5.135 7.7331 3.403 8.5991 6.8671 4.269 3.403 7.7331 8.5991 6.8671 7.7331 6.001 8.5991 6.8671 9.4651 3.403 8.3437 7.9451 5.4641 8.27 8.27 4.8059 6.3301 4.579 4.8059 3.959 5.672 2.866 9.136 6.3301 4.269 2.866 2.5369 2 6.3301 7.7331 8.5991 10.0021 -3.31 -7.81 -4.31 5.19 5.19 -0.31 7.19 -0.31 1.19 6.69 -1.31 -4.81 -3.31 -5.81 4.19 5.69 -1.81 -1.81 -2.81 -2.81 7.19 3.69 2.69 0.19 3.69 -6.31 -6.31 2.19 2.69 1.19 -7.31 -7.31 -7.81 2.19 1.69 1.69 0.19 7.31 -4.9177 -4.2274 -1.5 -1.5 -3.12 5.5 0 6.6531 7.5 7.7269 4 4 -6 -6 1.57 2.38 7.81 6.88 -7.62 -8.43 2.31 -0.12 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 13 13 14 14 15 15 17 18 22 23 24 25 26 27 28 30 31 32 24 37 35 37 7 17 18 19 20 26 27 22 25 19 20 23 28 30 29 31 32 29 35 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 806 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1000400000000000000000000000000000000003C60C100000000000001D400001F02100000000C2EE19A2E3FF696C81400E812377774088288293127E009D8A1AE6F988C6EE3C5FBDB963C28ECD413C8E827B0C0200E00400040020008000080008004001000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-pyrimidinyl]ethynyl]phenyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-<I>N</I>-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-N-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-N-[3-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]pyrimidin-5-yl]ethynyl]phenyl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-N-[3-[2-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]pyrimidin-5-yl]ethynyl]phenyl]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H23ClFN5O2/c1-18(31)28(36)35-23-7-3-4-19(13-23)8-9-21-15-32-17-33-27(21)34-24-10-11-26(25(29)14-24)37-16-20-5-2-6-22(30)12-20/h2-7,10-15,17-18H,16,31H2,1H3,(H,35,36)(H,32,33,34)/t18-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FUBNHOXJWUKOQC-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.1524308 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H23ClFN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)NC1=CC=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)NC1=CC=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.1524308 37 1 1 0 0 0 0 0 1 -1