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

C93H117F13N16O11S2 — CID 159722190

IUPAC2-[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
SMILESCC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3(CS(C)(=O)=O)CCOCC3)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(CCO)CCOCC3)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(O)CCOC3)c2F)cc1.CS(=O)(=O)N1CCC(CNc2ncnc(N3CCCCC3c3ccc(C(F)(F)F)cc3)c2F)CC1
InChIInChI=1S/C25H32F3N3O3S.C24H31F3N4O3.C23H29F4N5O2S.C21H25F3N4O3/c1-24(27,28)19-7-5-18(6-8-19)21-4-3-13-31(21)23-22(26)20(29-17-30-23)9-10-25(16-35(2,32)33)11-14-34-15-12-25;1-23(26,27)18-4-2-17(3-5-18)19-14-34-13-9-31(19)22-20(25)21(29-16-30-22)28-15-24(6-10-32)7-11-33-12-8-24;1-35(33,34)31-12-9-16(10-13-31)14-28-21-20(24)22(30-15-29-21)32-11-3-2-4-19(32)17-5-7-18(8-6-17)23(25,26)27;1-20(23,24)15-4-2-14(3-5-15)16-10-30-9-7-28(16)19-17(22)18(26-13-27-19)25-11-21(29)6-8-31-12-21/h5-8,17,21H,3-4,9-16H2,1-2H3;2-5,16,19,32H,6-15H2,1H3,(H,28,29,30);5-8,15-16,19H,2-4,9-14H2,1H3,(H,28,29,30);2-5,13,16,29H,6-12H2,1H3,(H,25,26,27)
InChIKeyNAEHTAILTKYEJM-UHFFFAOYSA-N
MW1946.17 g/mol
LogP16.06
Rot. Bonds28

About 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

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 (PubChem CID 159722190) has the molecular formula C93H117F13N16O11S2 and a molecular weight of 1946.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159722190
Molecular FormulaC93H117F13N16O11S2
Molecular Weight1946.17 g/mol
Exact Mass1944.83
IUPAC Name2-[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
SMILESCC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3(CS(C)(=O)=O)CCOCC3)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(CCO)CCOCC3)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(O)CCOC3)c2F)cc1.CS(=O)(=O)N1CCC(CNc2ncnc(N3CCCCC3c3ccc(C(F)(F)F)cc3)c2F)CC1
InChIInChI=1S/C25H32F3N3O3S.C24H31F3N4O3.C23H29F4N5O2S.C21H25F3N4O3/c1-24(27,28)19-7-5-18(6-8-19)21-4-3-13-31(21)23-22(26)20(29-17-30-23)9-10-25(16-35(2,32)33)11-14-34-15-12-25;1-23(26,27)18-4-2-17(3-5-18)19-14-34-13-9-31(19)22-20(25)21(29-16-30-22)28-15-24(6-10-32)7-11-33-12-8-24;1-35(33,34)31-12-9-16(10-13-31)14-28-21-20(24)22(30-15-29-21)32-11-3-2-4-19(32)17-5-7-18(8-6-17)23(25,26)27;1-20(23,24)15-4-2-14(3-5-15)16-10-30-9-7-28(16)19-17(22)18(26-13-27-19)25-11-21(29)6-8-31-12-21/h5-8,17,21H,3-4,9-16H2,1-2H3;2-5,16,19,32H,6-15H2,1H3,(H,28,29,30);5-8,15-16,19H,2-4,9-14H2,1H3,(H,28,29,30);2-5,13,16,29H,6-12H2,1H3,(H,25,26,27)
InChIKeyNAEHTAILTKYEJM-UHFFFAOYSA-N
XLogP16.06
TPSA310.30 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001946.17
LogP ≤ 516.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 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 with MolForge

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Related Compounds

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
4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-(thiolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 157298359
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(3-methyloxetan-3-yl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methyloxolan-2-yl)ethyl]pyrimidine;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidin-4-amine;2-[[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 158004123
4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]thian-4-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methoxyoxan-4-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-methylcyclohexyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(4-propan-2-ylcyclohexyl)methyl]pyrimidine-4,6-diamine
CID 161066942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3(CS(C)(=O)=O)CCOCC3)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(CCO)CCOCC3)c2F)cc1.CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3(O)CCOC3)c2F)cc1.CS(=O)(=O)N1CCC(CNc2ncnc(N3CCCCC3c3ccc(C(F)(F)F)cc3)c2F)CC1.
What is the InChIKey of 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?
The InChIKey is NAEHTAILTKYEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O3S.C24H31F3N4O3.C23H29F4N5O2S.C21H25F3N4O3/c1-24(27,28)19-7-5-18(6-8-19)21-4-3-13-31(21)23-22(26)20(29-17-30-23)9-10-25(16-35(2,32)33)11-14-34-15-12-25;1-23(26,27)18-4-2-17(3-5-18)19-14-34-13-9-31(19)22-20(25)21(29-16-30-22)28-15-24(6-10-32)7-11-33-12-8-24;1-35(33,34)31-12-9-16(10-13-31)14-28-21-20(24)22(30-15-29-21)32-11-3-2-4-19(32)17-5-7-18(8-6-17)23(25,26)27;1-20(23,24)15-4-2-14(3-5-15)16-10-30-9-7-28(16)19-17(22)18(26-13-27-19)25-11-21(29)6-8-31-12-21/h5-8,17,21H,3-4,9-16H2,1-2H3;2-5,16,19,32H,6-15H2,1H3,(H,28,29,30);5-8,15-16,19H,2-4,9-14H2,1H3,(H,28,29,30);2-5,13,16,29H,6-12H2,1H3,(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 1946.17 g/mol, XLogP of 16.06, 28 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159722190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).