1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate

C166H218FN31O25 — CID 158129231

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)c2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(C)F)[C@H](C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(CCC3CN(C)CCO3)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(CCc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1cccc(-c2nc(CC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@H](O)COc1cccc(-c2nc(CC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H38N6O5.2C28H37N5O5.C28H32N4O3.C27H37FN6O3.C27H37N5O4/c1-6-37-28(36)34-12-10-21(11-13-34)33(5)25-15-24(26-18(2)32-39-19(26)3)30-27(31-25)20-8-7-9-23(14-20)38-17-22(35)16-29-4;2*1-17-24(13-20-9-11-33(12-10-20)28(35)36-5)30-27(31-26(17)25-18(2)32-38-19(25)3)21-7-6-8-23(14-21)37-16-22(34)15-29-4;1-18-25(14-13-21-9-6-5-7-10-21)30-28(31-27(18)26-19(2)32-35-20(26)3)22-11-8-12-24(15-22)34-17-23(33)16-29-4;1-17(28)14-33-9-10-34(15-18(33)2)25-12-24(26-19(3)32-37-20(26)4)30-27(31-25)21-7-6-8-23(11-21)36-16-22(35)13-29-5;1-17-24(10-9-23-15-32(5)11-12-34-23)29-27(30-26(17)25-18(2)31-36-19(25)3)20-7-6-8-22(13-20)35-16-21(33)14-28-4/h7-9,14-15,21-22,29,35H,6,10-13,16-17H2,1-5H3;2*6-8,14,20,22,29,34H,9-13,15-16H2,1-5H3;5-12,15,23,29,33H,13-14,16-17H2,1-4H3;6-8,11-12,17-18,22,29,35H,9-10,13-16H2,1-5H3;6-8,13,21,23,28,33H,9-12,14-16H2,1-5H3/t;2*22-;;17?,18-,22?;/m.10.1./s1
InChIKeyFSOJSBZFRRHTSE-WKLAXEGMSA-N
MW3066.76 g/mol
LogP21.50
Rot. Bonds58

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 158129231) has the molecular formula C166H218FN31O25 and a molecular weight of 3066.76 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID158129231
Molecular FormulaC166H218FN31O25
Molecular Weight3066.76 g/mol
Exact Mass3064.67
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)c2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(C)F)[C@H](C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(CCC3CN(C)CCO3)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(CCc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1cccc(-c2nc(CC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@H](O)COc1cccc(-c2nc(CC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H38N6O5.2C28H37N5O5.C28H32N4O3.C27H37FN6O3.C27H37N5O4/c1-6-37-28(36)34-12-10-21(11-13-34)33(5)25-15-24(26-18(2)32-39-19(26)3)30-27(31-25)20-8-7-9-23(14-20)38-17-22(35)16-29-4;2*1-17-24(13-20-9-11-33(12-10-20)28(35)36-5)30-27(31-26(17)25-18(2)32-38-19(25)3)21-7-6-8-23(14-21)37-16-22(34)15-29-4;1-18-25(14-13-21-9-6-5-7-10-21)30-28(31-27(18)26-19(2)32-35-20(26)3)22-11-8-12-24(15-22)34-17-23(33)16-29-4;1-17(28)14-33-9-10-34(15-18(33)2)25-12-24(26-19(3)32-37-20(26)4)30-27(31-25)21-7-6-8-23(11-21)36-16-22(35)13-29-5;1-17-24(10-9-23-15-32(5)11-12-34-23)29-27(30-26(17)25-18(2)31-36-19(25)3)20-7-6-8-22(13-20)35-16-21(33)14-28-4/h7-9,14-15,21-22,29,35H,6,10-13,16-17H2,1-5H3;2*6-8,14,20,22,29,34H,9-13,15-16H2,1-5H3;5-12,15,23,29,33H,13-14,16-17H2,1-4H3;6-8,11-12,17-18,22,29,35H,9-10,13-16H2,1-5H3;6-8,13,21,23,28,33H,9-12,14-16H2,1-5H3/t;2*22-;;17?,18-,22?;/m.10.1./s1
InChIKeyFSOJSBZFRRHTSE-WKLAXEGMSA-N
XLogP21.50
TPSA670.61 Ų
H-Bond Donors12
H-Bond Acceptors53
Rotatable Bonds58
Heavy Atoms223
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003066.76
LogP ≤ 521.50
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate (CID 158129231) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(C)c2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(C)F)[C@H](C)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(CCC3CN(C)CCO3)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1cccc(-c2nc(CCc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1cccc(-c2nc(CC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@H](O)COc1cccc(-c2nc(CC3CCN(C(=O)OC)CC3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is FSOJSBZFRRHTSE-WKLAXEGMSA-N. The full InChI is InChI=1S/C28H38N6O5.2C28H37N5O5.C28H32N4O3.C27H37FN6O3.C27H37N5O4/c1-6-37-28(36)34-12-10-21(11-13-34)33(5)25-15-24(26-18(2)32-39-19(26)3)30-27(31-25)20-8-7-9-23(14-20)38-17-22(35)16-29-4;2*1-17-24(13-20-9-11-33(12-10-20)28(35)36-5)30-27(31-26(17)25-18(2)32-38-19(25)3)21-7-6-8-23(14-21)37-16-22(34)15-29-4;1-18-25(14-13-21-9-6-5-7-10-21)30-28(31-27(18)26-19(2)32-35-20(26)3)22-11-8-12-24(15-22)34-17-23(33)16-29-4;1-17(28)14-33-9-10-34(15-18(33)2)25-12-24(26-19(3)32-37-20(26)4)30-27(31-25)21-7-6-8-23(11-21)36-16-22(35)13-29-5;1-17-24(10-9-23-15-32(5)11-12-34-23)29-27(30-26(17)25-18(2)31-36-19(25)3)20-7-6-8-22(13-20)35-16-21(33)14-28-4/h7-9,14-15,21-22,29,35H,6,10-13,16-17H2,1-5H3;2*6-8,14,20,22,29,34H,9-13,15-16H2,1-5H3;5-12,15,23,29,33H,13-14,16-17H2,1-4H3;6-8,11-12,17-18,22,29,35H,9-10,13-16H2,1-5H3;6-8,13,21,23,28,33H,9-12,14-16H2,1-5H3/t;2*22-;;17?,18-,22?;/m.10.1./s1.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 3066.76 g/mol, XLogP of 21.50, 58 rotatable bonds, 12 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-4-(2-fluoropropyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(4-methylmorpholin-2-yl)ethyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-phenylethyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate;methyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158129231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).