1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C104H153N19O11 — CID 161472463

IUPAC1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(C(C)=O)c(C)c(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(C3CCN(C(C)=O)CC3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C3CCCCC3)cc(N3C[C@@H]4C[C@H]3CN4C)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C3CCOCC3)c(C)c(C(C)(C)C)n2)c1
InChIInChI=1S/C28H41N5O3.C27H40N6O2.C25H38N4O3.C24H34N4O3/c1-20(34)33-14-12-21(13-15-33)26-17-27(32(3)23-9-5-4-6-10-23)31-28(30-26)22-8-7-11-25(16-22)36-19-24(35)18-29-2;1-28-15-23(34)18-35-24-11-7-8-19(12-24)27-29-25(32(3)20-9-5-4-6-10-20)14-26(30-27)33-17-21-13-22(33)16-31(21)2;1-17-22(25(2,3)4)27-23(28-24(17)29(6)19-10-12-31-13-11-19)18-8-7-9-21(14-18)32-16-20(30)15-26-5;1-16-22(17(2)29)26-23(27-24(16)28(4)19-10-6-5-7-11-19)18-9-8-12-21(13-18)31-15-20(30)14-25-3/h7-8,11,16-17,21,23-24,29,35H,4-6,9-10,12-15,18-19H2,1-3H3;7-8,11-12,14,20-23,28,34H,4-6,9-10,13,15-18H2,1-3H3;7-9,14,19-20,26,30H,10-13,15-16H2,1-6H3;8-9,12-13,19-20,25,30H,5-7,10-11,14-15H2,1-4H3/t;21-,22-,23?;;/m.0../s1
InChIKeyWDGQYVSZKSHDFN-BFJSYWPMSA-N
MW1845.49 g/mol
LogP13.07
Rot. Bonds35

About 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 161472463) has the molecular formula C104H153N19O11 and a molecular weight of 1845.49 g/mol. Its IUPAC name is 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID161472463
Molecular FormulaC104H153N19O11
Molecular Weight1845.49 g/mol
Exact Mass1844.20
IUPAC Name1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(C(C)=O)c(C)c(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(C3CCN(C(C)=O)CC3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C3CCCCC3)cc(N3C[C@@H]4C[C@H]3CN4C)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C3CCOCC3)c(C)c(C(C)(C)C)n2)c1
InChIInChI=1S/C28H41N5O3.C27H40N6O2.C25H38N4O3.C24H34N4O3/c1-20(34)33-14-12-21(13-15-33)26-17-27(32(3)23-9-5-4-6-10-23)31-28(30-26)22-8-7-11-25(16-22)36-19-24(35)18-29-2;1-28-15-23(34)18-35-24-11-7-8-19(12-24)27-29-25(32(3)20-9-5-4-6-10-20)14-26(30-27)33-17-21-13-22(33)16-31(21)2;1-17-22(25(2,3)4)27-23(28-24(17)29(6)19-10-12-31-13-11-19)18-8-7-9-21(14-18)32-16-20(30)15-26-5;1-16-22(17(2)29)26-23(27-24(16)28(4)19-10-6-5-7-11-19)18-9-8-12-21(13-18)31-15-20(30)14-25-3/h7-8,11,16-17,21,23-24,29,35H,4-6,9-10,12-15,18-19H2,1-3H3;7-8,11-12,14,20-23,28,34H,4-6,9-10,13,15-18H2,1-3H3;7-9,14,19-20,26,30H,10-13,15-16H2,1-6H3;8-9,12-13,19-20,25,30H,5-7,10-11,14-15H2,1-4H3/t;21-,22-,23?;;/m.0../s1
InChIKeyWDGQYVSZKSHDFN-BFJSYWPMSA-N
XLogP13.07
TPSA335.13 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds35
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001845.49
LogP ≤ 513.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Analyze 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85471637
methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145047409
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881297
1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881217
1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl-[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 118881187
1-(ethylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol;methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145048005
1-(methylamino)-3-[3-[5-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883483
1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 144707991
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881249
methyl 6-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118881191
1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881180
1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 159885299

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 161472463) is 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(C(C)=O)c(C)c(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(C3CCN(C(C)=O)CC3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C3CCCCC3)cc(N3C[C@@H]4C[C@H]3CN4C)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C3CCOCC3)c(C)c(C(C)(C)C)n2)c1.
What is the InChIKey of 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is WDGQYVSZKSHDFN-BFJSYWPMSA-N. The full InChI is InChI=1S/C28H41N5O3.C27H40N6O2.C25H38N4O3.C24H34N4O3/c1-20(34)33-14-12-21(13-15-33)26-17-27(32(3)23-9-5-4-6-10-23)31-28(30-26)22-8-7-11-25(16-22)36-19-24(35)18-29-2;1-28-15-23(34)18-35-24-11-7-8-19(12-24)27-29-25(32(3)20-9-5-4-6-10-20)14-26(30-27)33-17-21-13-22(33)16-31(21)2;1-17-22(25(2,3)4)27-23(28-24(17)29(6)19-10-12-31-13-11-19)18-8-7-9-21(14-18)32-16-20(30)15-26-5;1-16-22(17(2)29)26-23(27-24(16)28(4)19-10-6-5-7-11-19)18-9-8-12-21(13-18)31-15-20(30)14-25-3/h7-8,11,16-17,21,23-24,29,35H,4-6,9-10,12-15,18-19H2,1-3H3;7-8,11-12,14,20-23,28,34H,4-6,9-10,13,15-18H2,1-3H3;7-9,14,19-20,26,30H,10-13,15-16H2,1-6H3;8-9,12-13,19-20,25,30H,5-7,10-11,14-15H2,1-4H3/t;21-,22-,23?;;/m.0../s1.
What are the key properties of 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1845.49 g/mol, XLogP of 13.07, 35 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-tert-butyl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]ethanone;1-[4-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-1-yl]ethanone;1-[3-[4-[cyclohexyl(methyl)amino]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 161472463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).