(2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

C163H186Cl5F4N37O18 — CID 159540187

IUPAC(2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(C3(C)CC3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(C)(F)F)nc4C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(C)C)nc4C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C5CC5)nc4C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(F)c(N3CC4(CCCCC4)C3)n2)c1.CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cncnc4C3)n2)c1
InChIInChI=1S/C29H32ClN7O3.C29H34ClN7O3.C28H30ClF2N7O3.C27H33ClFN5O3.C26H28FN7O3.C24H29ClN4O3/c1-15-26(25-16(2)36-40-17(25)3)34-28(22-9-21(7-8-23(22)30)39-14-20(38)11-31-4)35-29(15)37-12-19-10-32-27(18-5-6-18)33-24(19)13-37;1-15(2)27-32-10-19-12-37(13-24(19)33-27)29-16(3)26(25-17(4)36-40-18(25)5)34-28(35-29)22-9-21(7-8-23(22)30)39-14-20(38)11-31-6;1-14-24(23-15(2)37-41-16(23)3)35-25(20-8-19(6-7-21(20)29)40-13-18(39)10-32-5)36-26(14)38-11-17-9-33-27(28(4,30)31)34-22(17)12-38;1-16-22(17(2)37-33-16)24-23(29)26(34-14-27(15-34)9-5-4-6-10-27)32-25(31-24)20-11-19(7-8-21(20)28)36-13-18(35)12-30-3;1-14-24(23-15(2)33-37-16(23)3)31-25(32-26(14)34-10-17-8-29-13-30-22(17)11-34)20-7-19(5-6-21(20)27)36-12-18(35)9-28-4;1-13-21(20-14(2)29-32-15(20)3)27-23(28-22(13)24(4)8-9-24)18-10-17(6-7-19(18)25)31-12-16(30)11-26-5/h7-10,18,20,31,38H,5-6,11-14H2,1-4H3;7-10,15,20,31,38H,11-14H2,1-6H3;6-9,18,32,39H,10-13H2,1-5H3;7-8,11,18,30,35H,4-6,9-10,12-15H2,1-3H3;5-8,13,18,28,35H,9-12H2,1-4H3;6-7,10,16,26,30H,8-9,11-12H2,1-5H3/t2*20-;3*18-;16-/m111111/s1
InChIKeyMECGXPGAJSNEBA-CUBWUGFGSA-N
MW3204.78 g/mol
LogP26.51
Rot. Bonds51

About (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 159540187) has the molecular formula C163H186Cl5F4N37O18 and a molecular weight of 3204.78 g/mol. Its IUPAC name is (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID159540187
Molecular FormulaC163H186Cl5F4N37O18
Molecular Weight3204.78 g/mol
Exact Mass3200.32
IUPAC Name(2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(C3(C)CC3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(C)(F)F)nc4C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(C)C)nc4C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C5CC5)nc4C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(F)c(N3CC4(CCCCC4)C3)n2)c1.CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cncnc4C3)n2)c1
InChIInChI=1S/C29H32ClN7O3.C29H34ClN7O3.C28H30ClF2N7O3.C27H33ClFN5O3.C26H28FN7O3.C24H29ClN4O3/c1-15-26(25-16(2)36-40-17(25)3)34-28(22-9-21(7-8-23(22)30)39-14-20(38)11-31-4)35-29(15)37-12-19-10-32-27(18-5-6-18)33-24(19)13-37;1-15(2)27-32-10-19-12-37(13-24(19)33-27)29-16(3)26(25-17(4)36-40-18(25)5)34-28(35-29)22-9-21(7-8-23(22)30)39-14-20(38)11-31-6;1-14-24(23-15(2)37-41-16(23)3)35-25(20-8-19(6-7-21(20)29)40-13-18(39)10-32-5)36-26(14)38-11-17-9-33-27(28(4,30)31)34-22(17)12-38;1-16-22(17(2)37-33-16)24-23(29)26(34-14-27(15-34)9-5-4-6-10-27)32-25(31-24)20-11-19(7-8-21(20)28)36-13-18(35)12-30-3;1-14-24(23-15(2)33-37-16(23)3)31-25(32-26(14)34-10-17-8-29-13-30-22(17)11-34)20-7-19(5-6-21(20)27)36-12-18(35)9-28-4;1-13-21(20-14(2)29-32-15(20)3)27-23(28-22(13)24(4)8-9-24)18-10-17(6-7-19(18)25)31-12-16(30)11-26-5/h7-10,18,20,31,38H,5-6,11-14H2,1-4H3;7-10,15,20,31,38H,11-14H2,1-6H3;6-9,18,32,39H,10-13H2,1-5H3;7-8,11,18,30,35H,4-6,9-10,12-15H2,1-3H3;5-8,13,18,28,35H,9-12H2,1-4H3;6-7,10,16,26,30H,8-9,11-12H2,1-5H3/t2*20-;3*18-;16-/m111111/s1
InChIKeyMECGXPGAJSNEBA-CUBWUGFGSA-N
XLogP26.51
TPSA679.12 Ų
H-Bond Donors12
H-Bond Acceptors55
Rotatable Bonds51
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003204.78
LogP ≤ 526.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1055

Analyze (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 159540187) is (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(C3(C)CC3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(C)(F)F)nc4C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(C)C)nc4C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C5CC5)nc4C3)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(F)c(N3CC4(CCCCC4)C3)n2)c1.CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cncnc4C3)n2)c1.
What is the InChIKey of (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is MECGXPGAJSNEBA-CUBWUGFGSA-N. The full InChI is InChI=1S/C29H32ClN7O3.C29H34ClN7O3.C28H30ClF2N7O3.C27H33ClFN5O3.C26H28FN7O3.C24H29ClN4O3/c1-15-26(25-16(2)36-40-17(25)3)34-28(22-9-21(7-8-23(22)30)39-14-20(38)11-31-4)35-29(15)37-12-19-10-32-27(18-5-6-18)33-24(19)13-37;1-15(2)27-32-10-19-12-37(13-24(19)33-27)29-16(3)26(25-17(4)36-40-18(25)5)34-28(35-29)22-9-21(7-8-23(22)30)39-14-20(38)11-31-6;1-14-24(23-15(2)37-41-16(23)3)35-25(20-8-19(6-7-21(20)29)40-13-18(39)10-32-5)36-26(14)38-11-17-9-33-27(28(4,30)31)34-22(17)12-38;1-16-22(17(2)37-33-16)24-23(29)26(34-14-27(15-34)9-5-4-6-10-27)32-25(31-24)20-11-19(7-8-21(20)28)36-13-18(35)12-30-3;1-14-24(23-15(2)33-37-16(23)3)31-25(32-26(14)34-10-17-8-29-13-30-22(17)11-34)20-7-19(5-6-21(20)27)36-12-18(35)9-28-4;1-13-21(20-14(2)29-32-15(20)3)27-23(28-22(13)24(4)8-9-24)18-10-17(6-7-19(18)25)31-12-16(30)11-26-5/h7-10,18,20,31,38H,5-6,11-14H2,1-4H3;7-10,15,20,31,38H,11-14H2,1-6H3;6-9,18,32,39H,10-13H2,1-5H3;7-8,11,18,30,35H,4-6,9-10,12-15H2,1-3H3;5-8,13,18,28,35H,9-12H2,1-4H3;6-7,10,16,26,30H,8-9,11-12H2,1-5H3/t2*20-;3*18-;16-/m111111/s1.
What are the key properties of (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 3204.78 g/mol, XLogP of 26.51, 51 rotatable bonds, 12 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-(2-azaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-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-[2-(1,1-difluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methylcyclopropyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 159540187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).