6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate

C71H88F10N12O11S2 — CID 157068120

IUPAC6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate
SMILESCC(F)(F)c1ccc(C2COCCN2c2ncnc(CCC3CCCC3NS(C)(=O)=O)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(CS(C)(=O)=O)CCOCC3)c2F)cc1.COC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
InChIInChI=1S/C24H31F3N4O4S.C24H31F3N4O3S.C23H26F4N4O4/c1-23(26,27)18-5-3-17(4-6-18)19-13-35-12-9-31(19)22-20(25)21(29-16-30-22)28-14-24(15-36(2,32)33)7-10-34-11-8-24;1-24(26,27)18-9-6-17(7-10-18)21-14-34-13-12-31(21)23-22(25)20(28-15-29-23)11-8-16-4-3-5-19(16)30-35(2,32)33;1-33-21(32)22(6-9-34-10-7-22)13-28-19-18(24)20(30-14-29-19)31-8-11-35-12-17(31)15-2-4-16(5-3-15)23(25,26)27/h3-6,16,19H,7-15H2,1-2H3,(H,28,29,30);6-7,9-10,15-16,19,21,30H,3-5,8,11-14H2,1-2H3;2-5,14,17H,6-13H2,1H3,(H,28,29,30)
InChIKeyACCPDCDYZUTVOF-UHFFFAOYSA-N
MW1539.67 g/mol
LogP11.11
Rot. Bonds22

About 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate

6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate (PubChem CID 157068120) has the molecular formula C71H88F10N12O11S2 and a molecular weight of 1539.67 g/mol. Its IUPAC name is 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate.

Molecular Properties

Compound Name6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate
PubChem CID157068120
Molecular FormulaC71H88F10N12O11S2
Molecular Weight1539.67 g/mol
Exact Mass1538.60
IUPAC Name6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate
SMILESCC(F)(F)c1ccc(C2COCCN2c2ncnc(CCC3CCCC3NS(C)(=O)=O)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(CS(C)(=O)=O)CCOCC3)c2F)cc1.COC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
InChIInChI=1S/C24H31F3N4O4S.C24H31F3N4O3S.C23H26F4N4O4/c1-23(26,27)18-5-3-17(4-6-18)19-13-35-12-9-31(19)22-20(25)21(29-16-30-22)28-14-24(15-36(2,32)33)7-10-34-11-8-24;1-24(26,27)18-9-6-17(7-10-18)21-14-34-13-12-31(21)23-22(25)20(28-15-29-23)11-8-16-4-3-5-19(16)30-35(2,32)33;1-33-21(32)22(6-9-34-10-7-22)13-28-19-18(24)20(30-14-29-19)31-8-11-35-12-17(31)15-2-4-16(5-3-15)23(25,26)27/h3-6,16,19H,7-15H2,1-2H3,(H,28,29,30);6-7,9-10,15-16,19,21,30H,3-5,8,11-14H2,1-2H3;2-5,14,17H,6-13H2,1H3,(H,28,29,30)
InChIKeyACCPDCDYZUTVOF-UHFFFAOYSA-N
XLogP11.11
TPSA263.88 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001539.67
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate with MolForge

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Related Compounds

4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;4-N-cyclopropyl-5-fluoro-6-N-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methyl]-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 159148807
2-[4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanol;3-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)oxan-4-yl]ethyl]pyrimidine;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 159722190

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate?
The IUPAC name of 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate (CID 157068120) is 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate.
What is the SMILES notation for 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate?
The canonical SMILES for 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate is CC(F)(F)c1ccc(C2COCCN2c2ncnc(CCC3CCCC3NS(C)(=O)=O)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(CS(C)(=O)=O)CCOCC3)c2F)cc1.COC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1.
What is the InChIKey of 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate?
The InChIKey is ACCPDCDYZUTVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O4S.C24H31F3N4O3S.C23H26F4N4O4/c1-23(26,27)18-5-3-17(4-6-18)19-13-35-12-9-31(19)22-20(25)21(29-16-30-22)28-14-24(15-36(2,32)33)7-10-34-11-8-24;1-24(26,27)18-9-6-17(7-10-18)21-14-34-13-12-31(21)23-22(25)20(28-15-29-23)11-8-16-4-3-5-19(16)30-35(2,32)33;1-33-21(32)22(6-9-34-10-7-22)13-28-19-18(24)20(30-14-29-19)31-8-11-35-12-17(31)15-2-4-16(5-3-15)23(25,26)27/h3-6,16,19H,7-15H2,1-2H3,(H,28,29,30);6-7,9-10,15-16,19,21,30H,3-5,8,11-14H2,1-2H3;2-5,14,17H,6-13H2,1H3,(H,28,29,30).
What are the key properties of 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate?
6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate has a molecular weight of 1539.67 g/mol, XLogP of 11.11, 22 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine;N-[2-[2-[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclopentyl]methanesulfonamide;methyl 4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxane-4-carboxylate is sourced from PubChem (CID 157068120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).