4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one

C72H84F11N13O8 — CID 157287844

IUPAC4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one
SMILESCC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(C#N)CCOCC3)c2F)cc1.CCCCC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
InChIInChI=1S/C26H32F4N4O3.C23H26F4N4O3.C23H26F3N5O2/c1-2-3-4-21(35)25(9-12-36-13-10-25)16-31-23-22(27)24(33-17-32-23)34-11-14-37-15-20(34)18-5-7-19(8-6-18)26(28,29)30;1-15(32)22(6-9-33-10-7-22)13-28-20-19(24)21(30-14-29-20)31-8-11-34-12-18(31)16-2-4-17(5-3-16)23(25,26)27;1-22(25,26)17-4-2-16(3-5-17)18-12-33-11-8-31(18)21-19(24)20(29-15-30-21)28-14-23(13-27)6-9-32-10-7-23/h5-8,17,20H,2-4,9-16H2,1H3,(H,31,32,33);2-5,14,18H,6-13H2,1H3,(H,28,29,30);2-5,15,18H,6-12,14H2,1H3,(H,28,29,30)
InChIKeyBALHAECZCUIDFA-UHFFFAOYSA-N
MW1468.52 g/mol
LogP13.23
Rot. Bonds21

About 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one

4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one (PubChem CID 157287844) has the molecular formula C72H84F11N13O8 and a molecular weight of 1468.52 g/mol. Its IUPAC name is 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one.

Molecular Properties

Compound Name4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one
PubChem CID157287844
Molecular FormulaC72H84F11N13O8
Molecular Weight1468.52 g/mol
Exact Mass1467.64
IUPAC Name4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one
SMILESCC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(C#N)CCOCC3)c2F)cc1.CCCCC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
InChIInChI=1S/C26H32F4N4O3.C23H26F4N4O3.C23H26F3N5O2/c1-2-3-4-21(35)25(9-12-36-13-10-25)16-31-23-22(27)24(33-17-32-23)34-11-14-37-15-20(34)18-5-7-19(8-6-18)26(28,29)30;1-15(32)22(6-9-33-10-7-22)13-28-20-19(24)21(30-14-29-20)31-8-11-34-12-18(31)16-2-4-17(5-3-16)23(25,26)27;1-22(25,26)17-4-2-16(3-5-17)18-12-33-11-8-31(18)21-19(24)20(29-15-30-21)28-14-23(13-27)6-9-32-10-7-23/h5-8,17,20H,2-4,9-16H2,1H3,(H,31,32,33);2-5,14,18H,6-13H2,1H3,(H,28,29,30);2-5,15,18H,6-12,14H2,1H3,(H,28,29,30)
InChIKeyBALHAECZCUIDFA-UHFFFAOYSA-N
XLogP13.23
TPSA236.46 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.52
LogP ≤ 513.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one with MolForge

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Related Compounds

4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]-N-methyloxane-4-carboxamide
CID 132112914
4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile
CID 132113018
4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide
CID 132113091
Methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate
CID 132113132
4-[[[6-[3-[4-(1,1-Difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile
CID 132129352
1-[4-[[[5-Fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone
CID 132129354
4-[[[5-Fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide
CID 132133342
4-[[[5-Fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile
CID 132133344
4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]-N-methyloxane-4-carboxamide
CID 132133372
2-[4-[[[6-[cyclopropyl-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetonitrile;1-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine
CID 158436657
4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one
CID 159127659
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-fluoro-4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;hydride;methyl 2-[4-fluoro-4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate;molecular hydrogen
CID 161848373

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one?
The IUPAC name of 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one (CID 157287844) is 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one.
What is the SMILES notation for 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one?
The canonical SMILES for 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one is CC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(C#N)CCOCC3)c2F)cc1.CCCCC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1.
What is the InChIKey of 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one?
The InChIKey is BALHAECZCUIDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N4O3.C23H26F4N4O3.C23H26F3N5O2/c1-2-3-4-21(35)25(9-12-36-13-10-25)16-31-23-22(27)24(33-17-32-23)34-11-14-37-15-20(34)18-5-7-19(8-6-18)26(28,29)30;1-15(32)22(6-9-33-10-7-22)13-28-20-19(24)21(30-14-29-20)31-8-11-34-12-18(31)16-2-4-17(5-3-16)23(25,26)27;1-22(25,26)17-4-2-16(3-5-17)18-12-33-11-8-31(18)21-19(24)20(29-15-30-21)28-14-23(13-27)6-9-32-10-7-23/h5-8,17,20H,2-4,9-16H2,1H3,(H,31,32,33);2-5,14,18H,6-13H2,1H3,(H,28,29,30);2-5,15,18H,6-12,14H2,1H3,(H,28,29,30).
What are the key properties of 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one?
4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one has a molecular weight of 1468.52 g/mol, XLogP of 13.23, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carbonitrile;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanone;1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one is sourced from PubChem (CID 157287844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).