1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate

C168H224F2N28O27 — CID 158081464

IUPAC1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate
SMILESCCOC(=O)N1CCOC[C@@H]1CCc1nc(-c2cccc(OC[C@@H](O)CNC)c2)nc(-c2c(C)noc2C)c1C.CCOC(=O)N1CCOC[C@@H]1CCc1nc(-c2cccc(OC[C@H](O)CNC)c2)nc(-c2c(C)noc2C)c1C.CCc1onc(C)c1-c1nc(-c2cccc(OCC(O)CNC)c2)nc(CC2CCCCC2)c1C.CNCC(O)COc1cccc(-c2nc(CC3CN(C(=O)OC)C3)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(CCC3COCCN3CC(C)F)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@H]3CCCC[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C29H40FN5O4.2C29H39N5O6.C28H38N4O3.C27H35FN4O3.C26H33N5O5/c1-18(30)15-35-11-12-37-16-23(35)9-10-26-19(2)28(27-20(3)34-39-21(27)4)33-29(32-26)22-7-6-8-25(13-22)38-17-24(36)14-31-5;2*1-6-38-29(36)34-12-13-37-16-22(34)10-11-25-18(2)27(26-19(3)33-40-20(26)4)32-28(31-25)21-8-7-9-24(14-21)39-17-23(35)15-30-5;1-5-25-26(19(3)32-35-25)27-18(2)24(14-20-10-7-6-8-11-20)30-28(31-27)21-12-9-13-23(15-21)34-17-22(33)16-29-4;1-16-24(13-19-8-5-6-11-23(19)28)30-27(31-26(16)25-17(2)32-35-18(25)3)20-9-7-10-22(12-20)34-15-21(33)14-29-4;1-15-22(9-18-12-31(13-18)26(33)34-5)28-25(29-24(15)23-16(2)30-36-17(23)3)19-7-6-8-21(10-19)35-14-20(32)11-27-4/h6-8,13,18,23-24,31,36H,9-12,14-17H2,1-5H3;2*7-9,14,22-23,30,35H,6,10-13,15-17H2,1-5H3;9,12-13,15,20,22,29,33H,5-8,10-11,14,16-17H2,1-4H3;7,9-10,12,19,21,23,29,33H,5-6,8,11,13-15H2,1-4H3;6-8,10,18,20,27,32H,9,11-14H2,1-5H3/t;22-,23+;22-,23-;;19-,21?,23+;/m.00.1./s1
InChIKeyFMZRWDZHKWRNNW-SGLYVEPFSA-N
MW3105.80 g/mol
LogP23.36
Rot. Bonds62

About 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate

1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate (PubChem CID 158081464) has the molecular formula C168H224F2N28O27 and a molecular weight of 3105.80 g/mol. Its IUPAC name is 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate
PubChem CID158081464
Molecular FormulaC168H224F2N28O27
Molecular Weight3105.80 g/mol
Exact Mass3103.70
IUPAC Name1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate
SMILESCCOC(=O)N1CCOC[C@@H]1CCc1nc(-c2cccc(OC[C@@H](O)CNC)c2)nc(-c2c(C)noc2C)c1C.CCOC(=O)N1CCOC[C@@H]1CCc1nc(-c2cccc(OC[C@H](O)CNC)c2)nc(-c2c(C)noc2C)c1C.CCc1onc(C)c1-c1nc(-c2cccc(OCC(O)CNC)c2)nc(CC2CCCCC2)c1C.CNCC(O)COc1cccc(-c2nc(CC3CN(C(=O)OC)C3)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(CCC3COCCN3CC(C)F)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@H]3CCCC[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C29H40FN5O4.2C29H39N5O6.C28H38N4O3.C27H35FN4O3.C26H33N5O5/c1-18(30)15-35-11-12-37-16-23(35)9-10-26-19(2)28(27-20(3)34-39-21(27)4)33-29(32-26)22-7-6-8-25(13-22)38-17-24(36)14-31-5;2*1-6-38-29(36)34-12-13-37-16-22(34)10-11-25-18(2)27(26-19(3)33-40-20(26)4)32-28(31-25)21-8-7-9-24(14-21)39-17-23(35)15-30-5;1-5-25-26(19(3)32-35-25)27-18(2)24(14-20-10-7-6-8-11-20)30-28(31-27)21-12-9-13-23(15-21)34-17-22(33)16-29-4;1-16-24(13-19-8-5-6-11-23(19)28)30-27(31-26(16)25-17(2)32-35-18(25)3)20-9-7-10-22(12-20)34-15-21(33)14-29-4;1-15-22(9-18-12-31(13-18)26(33)34-5)28-25(29-24(15)23-16(2)30-36-17(23)3)19-7-6-8-21(10-19)35-14-20(32)11-27-4/h6-8,13,18,23-24,31,36H,9-12,14-17H2,1-5H3;2*7-9,14,22-23,30,35H,6,10-13,15-17H2,1-5H3;9,12-13,15,20,22,29,33H,5-8,10-11,14,16-17H2,1-4H3;7,9-10,12,19,21,23,29,33H,5-6,8,11,13-15H2,1-4H3;6-8,10,18,20,27,32H,9,11-14H2,1-5H3/t;22-,23+;22-,23-;;19-,21?,23+;/m.00.1./s1
InChIKeyFMZRWDZHKWRNNW-SGLYVEPFSA-N
XLogP23.36
TPSA679.35 Ų
H-Bond Donors12
H-Bond Acceptors52
Rotatable Bonds62
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003105.80
LogP ≤ 523.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-[(3,3-Difluorocyclopentyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
CID 144707985
ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate
CID 146948442
ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate
CID 146948443
tert-butyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
CID 147091748
tert-butyl (3S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
CID 147091749
methyl (3S,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
CID 148115978
methyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
CID 148115979
methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 148270452
ethyl (3S,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
CID 148284906
ethyl (3R,4S)-4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
CID 148284907
ethyl (3R)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate
CID 157123538
ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-fluoro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate
CID 157123539

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate (CID 158081464) is 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate is CCOC(=O)N1CCOC[C@@H]1CCc1nc(-c2cccc(OC[C@@H](O)CNC)c2)nc(-c2c(C)noc2C)c1C.CCOC(=O)N1CCOC[C@@H]1CCc1nc(-c2cccc(OC[C@H](O)CNC)c2)nc(-c2c(C)noc2C)c1C.CCc1onc(C)c1-c1nc(-c2cccc(OCC(O)CNC)c2)nc(CC2CCCCC2)c1C.CNCC(O)COc1cccc(-c2nc(CC3CN(C(=O)OC)C3)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(CCC3COCCN3CC(C)F)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(C[C@H]3CCCC[C@@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate?
The InChIKey is FMZRWDZHKWRNNW-SGLYVEPFSA-N. The full InChI is InChI=1S/C29H40FN5O4.2C29H39N5O6.C28H38N4O3.C27H35FN4O3.C26H33N5O5/c1-18(30)15-35-11-12-37-16-23(35)9-10-26-19(2)28(27-20(3)34-39-21(27)4)33-29(32-26)22-7-6-8-25(13-22)38-17-24(36)14-31-5;2*1-6-38-29(36)34-12-13-37-16-22(34)10-11-25-18(2)27(26-19(3)33-40-20(26)4)32-28(31-25)21-8-7-9-24(14-21)39-17-23(35)15-30-5;1-5-25-26(19(3)32-35-25)27-18(2)24(14-20-10-7-6-8-11-20)30-28(31-27)21-12-9-13-23(15-21)34-17-22(33)16-29-4;1-16-24(13-19-8-5-6-11-23(19)28)30-27(31-26(16)25-17(2)32-35-18(25)3)20-9-7-10-22(12-20)34-15-21(33)14-29-4;1-15-22(9-18-12-31(13-18)26(33)34-5)28-25(29-24(15)23-16(2)30-36-17(23)3)19-7-6-8-21(10-19)35-14-20(32)11-27-4/h6-8,13,18,23-24,31,36H,9-12,14-17H2,1-5H3;2*7-9,14,22-23,30,35H,6,10-13,15-17H2,1-5H3;9,12-13,15,20,22,29,33H,5-8,10-11,14,16-17H2,1-4H3;7,9-10,12,19,21,23,29,33H,5-6,8,11,13-15H2,1-4H3;6-8,10,18,20,27,32H,9,11-14H2,1-5H3/t;22-,23+;22-,23-;;19-,21?,23+;/m.00.1./s1.
What are the key properties of 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate?
1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate has a molecular weight of 3105.80 g/mol, XLogP of 23.36, 62 rotatable bonds, 12 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclohexylmethyl)-6-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(1R,2S)-2-fluorocyclohexyl]methyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[2-[4-(2-fluoropropyl)morpholin-3-yl]ethyl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;ethyl (3S)-3-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 158081464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).