C209H218Cl4F13N39O40 — CID 159839202
1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-chloro-4-cyanoanilino)-5-ethoxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-chloro-4-cyano-6-fluoroanilino)-5-ethylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(4-chloro-2-cyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-cyano-4-fluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-cyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 159839202) has the molecular formula C209H218Cl4F13N39O40 and a molecular weight of 4305.06 g/mol. Its IUPAC name is 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-chloro-4-cyanoanilino)-5-ethoxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-chloro-4-cyano-6-fluoroanilino)-5-ethylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(4-chloro-2-cyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-cyano-4-fluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-cyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
| Compound Name | 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-chloro-4-cyanoanilino)-5-ethoxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-chloro-4-cyano-6-fluoroanilino)-5-ethylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(4-chloro-2-cyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-cyano-4-fluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-cyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate |
|---|---|
| PubChem CID | 159839202 |
| Molecular Formula | C209H218Cl4F13N39O40 |
| Molecular Weight | 4305.06 g/mol |
| Exact Mass | 4300.48 |
| IUPAC Name | 1-cyclopropylethyl 9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-chloro-4-cyanoanilino)-5-ethoxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-chloro-4-cyano-6-fluoroanilino)-5-ethylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(4-chloro-2-cyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-cyano-4-fluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2-cyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[6-(2,4-difluoroanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluoroanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;(1-methylcyclopropyl) 9-[5-fluoro-6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate |
| SMILES | CC(OC(=O)N1CC2COCC(C1)C2Oc1ncnc(Nc2ccc(C#N)cc2Cl)c1F)C1CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(F)cc3C#N)c2F)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(F)cc3F)c2F)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccccc3F)c2F)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Oc3ccc(Cl)cc3C#N)c2F)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Oc3ccccc3C#N)c2F)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Oc3ccccc3F)c2F)CC1.CCOc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC1(C)CC1)C2.CCc1c(Nc2c(F)cc(C#N)cc2Cl)ncnc1OC1C2COCC1CN(C(=O)OC1(C)CC1)C2 |
| InChI | InChI=1S/C25H27ClFN5O4.C25H28ClN5O5.C24H25ClFN5O4.C23H22ClFN4O5.C23H23F2N5O4.C23H23FN4O5.C22H23F3N4O4.C22H24F2N4O4.C22H23F2N3O5/c1-3-17-22(31-20-18(26)6-14(8-28)7-19(20)27)29-13-30-23(17)35-21-15-9-32(10-16(21)12-34-11-15)24(33)36-25(2)4-5-25;1-3-34-21-22(30-19-5-4-15(9-27)8-18(19)26)28-14-29-23(21)35-20-16-10-31(11-17(20)13-33-12-16)24(32)36-25(2)6-7-25;1-13(15-3-4-15)34-24(32)31-8-16-10-33-11-17(9-31)21(16)35-23-20(26)22(28-12-29-23)30-19-5-2-14(7-27)6-18(19)25;1-23(4-5-23)34-22(30)29-8-14-10-31-11-15(9-29)19(14)33-21-18(25)20(27-12-28-21)32-17-3-2-16(24)6-13(17)7-26;1-23(4-5-23)34-22(31)30-8-14-10-32-11-15(9-30)19(14)33-21-18(25)20(27-12-28-21)29-17-3-2-16(24)6-13(17)7-26;1-23(6-7-23)33-22(29)28-9-15-11-30-12-16(10-28)19(15)32-21-18(24)20(26-13-27-21)31-17-5-3-2-4-14(17)8-25;1-22(4-5-22)33-21(30)29-7-12-9-31-10-13(8-29)18(12)32-20-17(25)19(26-11-27-20)28-16-3-2-14(23)6-15(16)24;1-22(6-7-22)32-21(29)28-8-13-10-30-11-14(9-28)18(13)31-20-17(24)19(25-12-26-20)27-16-5-3-2-4-15(16)23;1-22(6-7-22)32-21(28)27-8-13-10-29-11-14(9-27)18(13)31-20-17(24)19(25-12-26-20)30-16-5-3-2-4-15(16)23/h6-7,13,15-16,21H,3-5,9-12H2,1-2H3,(H,29,30,31);4-5,8,14,16-17,20H,3,6-7,10-13H2,1-2H3,(H,28,29,30);2,5-6,12-13,15-17,21H,3-4,8-11H2,1H3,(H,28,29,30);2-3,6,12,14-15,19H,4-5,8-11H2,1H3;2-3,6,12,14-15,19H,4-5,8-11H2,1H3,(H,27,28,29);2-5,13,15-16,19H,6-7,9-12H2,1H3;2-3,6,11-13,18H,4-5,7-10H2,1H3,(H,26,27,28);2-5,12-14,18H,6-11H2,1H3,(H,25,26,27);2-5,12-14,18H,6-11H2,1H3 |
| InChIKey | NOLWBAKRNFWHJD-UHFFFAOYSA-N |
| XLogP | 34.12 |
| TPSA | 915.86 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 70 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 305 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4305.06 |
| LogP ≤ 5 | 34.12 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 70 |