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

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 Name: 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
• Molecular Formula: C₇₁H₈₈F₁₀N₁₂O₁₁S₂
• Molecular Weight: 1539.67 g/mol
• Exact Mass: 1538.60
• IUPAC Name: 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
• SMILES: 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
• InChI: 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)
• InChIKey: ACCPDCDYZUTVOF-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 263.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.67
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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).

Sources

• PubChem CID 157068120 — identifiers, structure, computed properties (public domain)

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