3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C103H140F3N25O9 — CID 158888972

IUPAC3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc[nH]3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)c3cnc(C(F)(F)F)nc3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)c3cnc(C)nc3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CC(O)C3)cc(N(C)C3CCCCC3)n2)c1
InChIInChI=1S/C27H34F3N7O2.C27H37N7O2.C25H37N5O3.C24H32N6O2/c1-31-16-21(38)17-39-22-11-7-8-18(12-22)25-34-23(36(2)19-9-5-4-6-10-19)13-24(35-25)37(3)20-14-32-26(33-15-20)27(28,29)30;1-19-29-15-22(16-30-19)34(4)26-14-25(33(3)21-10-6-5-7-11-21)31-27(32-26)20-9-8-12-24(13-20)36-18-23(35)17-28-2;1-26-15-21(32)16-33-22-10-6-7-17(11-22)25-28-23(27-18-12-20(31)13-18)14-24(29-25)30(2)19-8-4-3-5-9-19;1-25-13-19(31)15-32-20-10-6-7-17(11-20)24-28-21(22-14-26-16-27-22)12-23(29-24)30(2)18-8-4-3-5-9-18/h7-8,11-15,19,21,31,38H,4-6,9-10,16-17H2,1-3H3;8-9,12-16,21,23,28,35H,5-7,10-11,17-18H2,1-4H3;6-7,10-11,14,18-21,26,31-32H,3-5,8-9,12-13,15-16H2,1-2H3,(H,27,28,29);6-7,10-12,14,16,18-19,25,31H,3-5,8-9,13,15H2,1-2H3,(H,26,27)
InChIKeyJDZGSTKPCGPCLC-UHFFFAOYSA-N
MW1929.41 g/mol
LogP14.25
Rot. Bonds39

About 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 158888972) has the molecular formula C103H140F3N25O9 and a molecular weight of 1929.41 g/mol. Its IUPAC name is 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID158888972
Molecular FormulaC103H140F3N25O9
Molecular Weight1929.41 g/mol
Exact Mass1928.12
IUPAC Name3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnc[nH]3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)c3cnc(C(F)(F)F)nc3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)c3cnc(C)nc3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CC(O)C3)cc(N(C)C3CCCCC3)n2)c1
InChIInChI=1S/C27H34F3N7O2.C27H37N7O2.C25H37N5O3.C24H32N6O2/c1-31-16-21(38)17-39-22-11-7-8-18(12-22)25-34-23(36(2)19-9-5-4-6-10-19)13-24(35-25)37(3)20-14-32-26(33-15-20)27(28,29)30;1-19-29-15-22(16-30-19)34(4)26-14-25(33(3)21-10-6-5-7-11-21)31-27(32-26)20-9-8-12-24(13-20)36-18-23(35)17-28-2;1-26-15-21(32)16-33-22-10-6-7-17(11-22)25-28-23(27-18-12-20(31)13-18)14-24(29-25)30(2)19-8-4-3-5-9-19;1-25-13-19(31)15-32-20-10-6-7-17(11-20)24-28-21(22-14-26-16-27-22)12-23(29-24)30(2)18-8-4-3-5-9-18/h7-8,11-15,19,21,31,38H,4-6,9-10,16-17H2,1-3H3;8-9,12-16,21,23,28,35H,5-7,10-11,17-18H2,1-4H3;6-7,10-11,14,18-21,26,31-32H,3-5,8-9,12-13,15-16H2,1-2H3,(H,27,28,29);6-7,10-12,14,16,18-19,25,31H,3-5,8-9,13,15H2,1-2H3,(H,26,27)
InChIKeyJDZGSTKPCGPCLC-UHFFFAOYSA-N
XLogP14.25
TPSA401.02 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds39
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001929.41
LogP ≤ 514.25
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Analyze 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

US10633389, Example 587-1a
CID 118881289
US10633389, Example 613-1a
CID 118881317
US10633389, Example 55-1
CID 85472563
US10633389, Example 16-2
CID 85473447
US10633389, Example 486-1a
CID 118881195
US10633389, Example 489-1a
CID 118881197
US10633389, Example 490-1a
CID 118881198
US10633389, Example 491-1a
CID 118881199
US10633389, Example 501-1a
CID 118881209
US10633389, Example 504-1a
CID 118881210
US10633389, Example 519-1a
CID 118881221
US10633389, Example 517-1a
CID 118881222

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 158888972) is 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cnc[nH]3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)c3cnc(C(F)(F)F)nc3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)c3cnc(C)nc3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CC(O)C3)cc(N(C)C3CCCCC3)n2)c1.
What is the InChIKey of 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is JDZGSTKPCGPCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O2.C27H37N7O2.C25H37N5O3.C24H32N6O2/c1-31-16-21(38)17-39-22-11-7-8-18(12-22)25-34-23(36(2)19-9-5-4-6-10-19)13-24(35-25)37(3)20-14-32-26(33-15-20)27(28,29)30;1-19-29-15-22(16-30-19)34(4)26-14-25(33(3)21-10-6-5-7-11-21)31-27(32-26)20-9-8-12-24(13-20)36-18-23(35)17-28-2;1-26-15-21(32)16-33-22-10-6-7-17(11-22)25-28-23(27-18-12-20(31)13-18)14-24(29-25)30(2)19-8-4-3-5-9-19;1-25-13-19(31)15-32-20-10-6-7-17(11-20)24-28-21(22-14-26-16-27-22)12-23(29-24)30(2)18-8-4-3-5-9-18/h7-8,11-15,19,21,31,38H,4-6,9-10,16-17H2,1-3H3;8-9,12-16,21,23,28,35H,5-7,10-11,17-18H2,1-4H3;6-7,10-11,14,18-21,26,31-32H,3-5,8-9,12-13,15-16H2,1-2H3,(H,27,28,29);6-7,10-12,14,16,18-19,25,31H,3-5,8-9,13,15H2,1-2H3,(H,26,27).
What are the key properties of 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1929.41 g/mol, XLogP of 14.25, 39 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(1H-imidazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-(2-methylpyrimidin-5-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 158888972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).