69401700 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 9 9 8 8 8 8 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 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 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 19 19 19 20 20 21 21 22 23 23 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 32 32 33 33 34 34 31 35 15 27 16 28 21 59 24 30 22 12 17 41 18 19 22 17 18 17 25 13 14 36 15 37 38 16 39 40 42 43 44 45 20 21 46 47 23 25 26 48 24 24 49 50 51 52 53 29 54 55 56 57 58 60 61 62 31 32 33 34 63 35 64 35 65 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 1 2 1 1 1 12 8 13 14 36 3 1 21 5 26 19 48 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 63 64 65 4.5981 2.866 11.5923 9.8718 3.732 2.866 2.866 8.1282 4.5981 6.358 7.2641 8.9962 9.8602 9 10.7282 9.868 7.2641 5.4641 4.5981 5.4641 3.732 3.732 4.5981 3.732 6.358 2.866 12.4602 10.7397 13.3243 2.866 3.732 2 3.732 2 2.866 8.4604 9.4599 10.2569 8.7902 8.389 8.1258 11.1285 10.3315 10.0778 10.4789 4.8101 5.2087 4.269 4.5981 6.3509 3.176 2.3291 2.556 12.8606 12.0635 11.0477 11.2779 10.4318 3.1951 13.0122 13.8601 13.6364 1.4631 4.269 1.4631 1.405 4.405 -1.6325 1.3742 -4.095 0.405 -1.595 -1.6192 -1.595 -1.6297 -0.0742 -1.1225 -1.6258 -0.1225 -1.1292 0.3742 -1.1158 -1.095 -2.595 -0.095 -3.095 -1.095 0.405 -0.095 0.4397 -2.595 -1.1358 1.8708 -1.6392 1.405 1.905 1.905 2.905 2.905 3.405 -0.8104 -2.0992 -2.1023 0.4609 -0.2278 -2.2392 -0.6558 -0.6527 -0.2093 0.4795 -3.1776 -2.4873 -3.405 1.025 1.0596 -2.0581 -2.285 -3.1319 -0.6624 -0.6594 1.3327 2.1787 2.4089 -4.405 -2.1749 -1.9512 -1.1034 1.595 3.215 3.215 8 8 8 8 8 8 3 8 8 8 5 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 18 20 20 21 22 23 30 30 31 32 33 34 18 22 17 18 17 25 14 20 23 25 5 24 24 31 32 33 34 35 35 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 703 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB9800000000000000000000000000000000000003C408000000000000081C000001F00100800000C3CE19A0E3FB697C81600A802337774028288293120A009D8A06E4CD88E3EA2C4795E873C28AED713D8A9A78060080000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[[1-(2-ethoxyethyl)-3-methoxy-propyl]amino]-8-[(2S)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[(1-ethoxy-5-methoxypentan-3-yl)amino]-8-[(2S)-2-hydroxypropyl]-7-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[(1-ethoxy-5-methoxypentan-3-yl)amino]-8-[(2<I>S</I>)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[(1-ethoxy-5-methoxypentan-3-yl)amino]-8-[(2S)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2,4-bis(fluoranyl)phenoxy]-2-[(1-ethoxy-5-methoxy-pentan-3-yl)amino]-8-[(2S)-2-oxidanylpropyl]pyrido[2,3-d]pyrimidin-7-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[[1-(2-ethoxyethyl)-3-methoxy-propyl]amino]-8-[(2S)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H30F2N4O5/c1-4-34-10-8-18(7-9-33-3)28-24-27-13-16-11-21(35-20-6-5-17(25)12-19(20)26)23(32)30(14-15(2)31)22(16)29-24/h5-6,11-13,15,18,31H,4,7-10,14H2,1-3H3,(H,27,28,29)/t15-,18?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZVLMNBIXZSPPQM-BUSXIPJBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.21842639 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H30F2N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOCCC(CCOC)NC1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOCCC(CCOC)NC1=NC=C2C=C(C(=O)N(C2=N1)C[C@H](C)O)OC3=C(C=C(C=C3)F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.21842639 35 2 1 1 0 0 0 0 1 -1