(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate

C160H196Cl5F8N27O23 — CID 159726738

IUPAC(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(CC3CCCCC3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(CC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(C3CC3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CN(C(=O)OC)C[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CN(C4CC4)C[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CO[C@H](C)C3)c(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C29H36F3N5O5.C28H35ClFN5O3.C28H35F3N4O3.C27H33ClFN5O5.C25H30Cl2N4O4.C23H27ClN4O3/c1-16-24(12-19-8-10-37(11-9-19)28(39)40-5)34-27(35-26(16)25-17(2)36-42-18(25)3)22-13-21(41-15-20(38)14-33-4)6-7-23(22)29(30,31)32;1-15-25(9-18-12-35(13-24(18)30)19-5-6-19)32-28(33-27(15)26-16(2)34-38-17(26)3)22-10-21(7-8-23(22)29)37-14-20(36)11-31-4;1-16-24(12-19-8-6-5-7-9-19)33-27(34-26(16)25-17(2)35-38-18(25)3)22-13-21(37-15-20(36)14-32-4)10-11-23(22)28(29,30)31;1-14-23(8-17-11-34(12-22(17)29)27(36)37-5)31-26(32-25(14)24-15(2)33-39-16(24)3)20-9-19(6-7-21(20)28)38-13-18(35)10-30-4;1-13-7-16(11-33-13)8-21-23(27)24(22-14(2)31-35-15(22)3)30-25(29-21)19-9-18(5-6-20(19)26)34-12-17(32)10-28-4;1-12-21(15-5-6-15)26-23(27-22(12)20-13(2)28-31-14(20)3)18-9-17(7-8-19(18)24)30-11-16(29)10-25-4/h6-7,13,19-20,33,38H,8-12,14-15H2,1-5H3;7-8,10,18-20,24,31,36H,5-6,9,11-14H2,1-4H3;10-11,13,19-20,32,36H,5-9,12,14-15H2,1-4H3;6-7,9,17-18,22,30,35H,8,10-13H2,1-5H3;5-6,9,13,16-17,28,32H,7-8,10-12H2,1-4H3;7-9,15-16,25,29H,5-6,10-11H2,1-4H3/t20-;18-,20+,24-;20-;17-,18+,22-;13-,16+,17-;16-/m101011/s1
InChIKeyNASPAWMXQIICCZ-XJSQKMHGSA-N
MW3194.74 g/mol
LogP27.64
Rot. Bonds54

About (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate

(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 159726738) has the molecular formula C160H196Cl5F8N27O23 and a molecular weight of 3194.74 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID159726738
Molecular FormulaC160H196Cl5F8N27O23
Molecular Weight3194.74 g/mol
Exact Mass3190.33
IUPAC Name(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(CC3CCCCC3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(CC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(C3CC3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CN(C(=O)OC)C[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CN(C4CC4)C[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CO[C@H](C)C3)c(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C29H36F3N5O5.C28H35ClFN5O3.C28H35F3N4O3.C27H33ClFN5O5.C25H30Cl2N4O4.C23H27ClN4O3/c1-16-24(12-19-8-10-37(11-9-19)28(39)40-5)34-27(35-26(16)25-17(2)36-42-18(25)3)22-13-21(41-15-20(38)14-33-4)6-7-23(22)29(30,31)32;1-15-25(9-18-12-35(13-24(18)30)19-5-6-19)32-28(33-27(15)26-16(2)34-38-17(26)3)22-10-21(7-8-23(22)29)37-14-20(36)11-31-4;1-16-24(12-19-8-6-5-7-9-19)33-27(34-26(16)25-17(2)35-38-18(25)3)22-13-21(37-15-20(36)14-32-4)10-11-23(22)28(29,30)31;1-14-23(8-17-11-34(12-22(17)29)27(36)37-5)31-26(32-25(14)24-15(2)33-39-16(24)3)20-9-19(6-7-21(20)28)38-13-18(35)10-30-4;1-13-7-16(11-33-13)8-21-23(27)24(22-14(2)31-35-15(22)3)30-25(29-21)19-9-18(5-6-20(19)26)34-12-17(32)10-28-4;1-12-21(15-5-6-15)26-23(27-22(12)20-13(2)28-31-14(20)3)18-9-17(7-8-19(18)24)30-11-16(29)10-25-4/h6-7,13,19-20,33,38H,8-12,14-15H2,1-5H3;7-8,10,18-20,24,31,36H,5-6,9,11-14H2,1-4H3;10-11,13,19-20,32,36H,5-9,12,14-15H2,1-4H3;6-7,9,17-18,22,30,35H,8,10-13H2,1-5H3;5-6,9,13,16-17,28,32H,7-8,10-12H2,1-4H3;7-9,15-16,25,29H,5-6,10-11H2,1-4H3/t20-;18-,20+,24-;20-;17-,18+,22-;13-,16+,17-;16-/m101011/s1
InChIKeyNASPAWMXQIICCZ-XJSQKMHGSA-N
XLogP27.64
TPSA631.35 Ų
H-Bond Donors12
H-Bond Acceptors48
Rotatable Bonds54
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003194.74
LogP ≤ 527.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1048

Analyze (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate (CID 159726738) is (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate is CNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(CC3CCCCC3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(C(F)(F)F)c(-c2nc(CC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(C3CC3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CN(C(=O)OC)C[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CN(C4CC4)C[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CO[C@H](C)C3)c(Cl)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is NASPAWMXQIICCZ-XJSQKMHGSA-N. The full InChI is InChI=1S/C29H36F3N5O5.C28H35ClFN5O3.C28H35F3N4O3.C27H33ClFN5O5.C25H30Cl2N4O4.C23H27ClN4O3/c1-16-24(12-19-8-10-37(11-9-19)28(39)40-5)34-27(35-26(16)25-17(2)36-42-18(25)3)22-13-21(41-15-20(38)14-33-4)6-7-23(22)29(30,31)32;1-15-25(9-18-12-35(13-24(18)30)19-5-6-19)32-28(33-27(15)26-16(2)34-38-17(26)3)22-10-21(7-8-23(22)29)37-14-20(36)11-31-4;1-16-24(12-19-8-6-5-7-9-19)33-27(34-26(16)25-17(2)35-38-18(25)3)22-13-21(37-15-20(36)14-32-4)10-11-23(22)28(29,30)31;1-14-23(8-17-11-34(12-22(17)29)27(36)37-5)31-26(32-25(14)24-15(2)33-39-16(24)3)20-9-19(6-7-21(20)28)38-13-18(35)10-30-4;1-13-7-16(11-33-13)8-21-23(27)24(22-14(2)31-35-15(22)3)30-25(29-21)19-9-18(5-6-20(19)26)34-12-17(32)10-28-4;1-12-21(15-5-6-15)26-23(27-22(12)20-13(2)28-31-14(20)3)18-9-17(7-8-19(18)24)30-11-16(29)10-25-4/h6-7,13,19-20,33,38H,8-12,14-15H2,1-5H3;7-8,10,18-20,24,31,36H,5-6,9,11-14H2,1-4H3;10-11,13,19-20,32,36H,5-9,12,14-15H2,1-4H3;6-7,9,17-18,22,30,35H,8,10-13H2,1-5H3;5-6,9,13,16-17,28,32H,7-8,10-12H2,1-4H3;7-9,15-16,25,29H,5-6,10-11H2,1-4H3/t20-;18-,20+,24-;20-;17-,18+,22-;13-,16+,17-;16-/m101011/s1.
What are the key properties of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate?
(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 3194.74 g/mol, XLogP of 27.64, 54 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,5R)-5-methyloxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-[[(3S,4R)-1-cyclopropyl-4-fluoropyrrolidin-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol;methyl (3S,4R)-3-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-4-fluoropyrrolidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[5-[(2R)-2-hydroxy-3-(methylamino)propoxy]-2-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 159726738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).