1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate

C81H111N17O16S — CID 157429762

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate
SMILESCC[C@@H]1CN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CCO1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCO[C@H](CN(C)C(=O)OC)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCO[C@H](CN(C)S(C)(=O)=O)C3)n2)c1
InChIInChI=1S/C28H38N6O6.C27H38N6O6S.C26H35N5O4/c1-17-25(24-18(2)32-40-19(24)3)30-26(20-8-7-9-22(12-20)39-16-21(35)13-29-4)31-27(17)34-10-11-38-23(15-34)14-33(5)28(36)37-6;1-17-25(24-18(2)31-39-19(24)3)29-26(20-8-7-9-22(12-20)38-16-21(34)13-28-4)30-27(17)33-10-11-37-23(15-33)14-32(5)40(6,35)36;1-6-21-14-31(10-11-33-21)26-16(2)24(23-17(3)30-35-18(23)4)28-25(29-26)19-8-7-9-22(12-19)34-15-20(32)13-27-5/h7-9,12,21,23,29,35H,10-11,13-16H2,1-6H3;7-9,12,21,23,28,34H,10-11,13-16H2,1-6H3;7-9,12,20-21,27,32H,6,10-11,13-15H2,1-5H3/t2*21?,23-;20?,21-/m111/s1
InChIKeyBQJUNNCOEZIWLC-GCRBLDNUSA-N
MW1610.95 g/mol
LogP7.66
Rot. Bonds30

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate (PubChem CID 157429762) has the molecular formula C81H111N17O16S and a molecular weight of 1610.95 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate
PubChem CID157429762
Molecular FormulaC81H111N17O16S
Molecular Weight1610.95 g/mol
Exact Mass1609.81
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate
SMILESCC[C@@H]1CN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CCO1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCO[C@H](CN(C)C(=O)OC)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCO[C@H](CN(C)S(C)(=O)=O)C3)n2)c1
InChIInChI=1S/C28H38N6O6.C27H38N6O6S.C26H35N5O4/c1-17-25(24-18(2)32-40-19(24)3)30-26(20-8-7-9-22(12-20)39-16-21(35)13-29-4)31-27(17)34-10-11-38-23(15-34)14-33(5)28(36)37-6;1-17-25(24-18(2)31-39-19(24)3)29-26(20-8-7-9-22(12-20)38-16-21(34)13-28-4)30-27(17)33-10-11-37-23(15-33)14-32(5)40(6,35)36;1-6-21-14-31(10-11-33-21)26-16(2)24(23-17(3)30-35-18(23)4)28-25(29-26)19-8-7-9-22(12-19)34-15-20(32)13-27-5/h7-9,12,21,23,29,35H,10-11,13-16H2,1-6H3;7-9,12,21,23,28,34H,10-11,13-16H2,1-6H3;7-9,12,20-21,27,32H,6,10-11,13-15H2,1-5H3/t2*21?,23-;20?,21-/m111/s1
InChIKeyBQJUNNCOEZIWLC-GCRBLDNUSA-N
XLogP7.66
TPSA384.23 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001610.95
LogP ≤ 57.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

US10633389, Example 97-1a
CID 118881086
US10633389, Example 121-1a
CID 118881103
US10633389, Example 76-3
CID 118881386
US10633389, Example 208-1a
CID 118883599
US10633389, Example 225-1a
CID 118883606
US10633389, Example 226-1a
CID 118883607
US10633389, Example 228-1a
CID 118883613
US10633389, Example 227-1a
CID 118883683
US10633389, Example 61-3
CID 118883684
US10633389, Example 40-3
CID 118883686
US10633389, Example 59-3
CID 118883715
US10633389, Example 64-3
CID 118883819

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate (CID 157429762) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate is CC[C@@H]1CN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CCO1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCO[C@H](CN(C)C(=O)OC)C3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCO[C@H](CN(C)S(C)(=O)=O)C3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is BQJUNNCOEZIWLC-GCRBLDNUSA-N. The full InChI is InChI=1S/C28H38N6O6.C27H38N6O6S.C26H35N5O4/c1-17-25(24-18(2)32-40-19(24)3)30-26(20-8-7-9-22(12-20)39-16-21(35)13-29-4)31-27(17)34-10-11-38-23(15-34)14-33(5)28(36)37-6;1-17-25(24-18(2)31-39-19(24)3)29-26(20-8-7-9-22(12-20)38-16-21(34)13-28-4)30-27(17)33-10-11-37-23(15-33)14-32(5)40(6,35)36;1-6-21-14-31(10-11-33-21)26-16(2)24(23-17(3)30-35-18(23)4)28-25(29-26)19-8-7-9-22(12-19)34-15-20(32)13-27-5/h7-9,12,21,23,29,35H,10-11,13-16H2,1-6H3;7-9,12,21,23,28,34H,10-11,13-16H2,1-6H3;7-9,12,20-21,27,32H,6,10-11,13-15H2,1-5H3/t2*21?,23-;20?,21-/m111/s1.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 1610.95 g/mol, XLogP of 7.66, 30 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(2R)-2-ethylmorpholin-4-yl]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylmethanesulfonamide;methyl N-[[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]morpholin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 157429762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).