1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one

C26H32F4N4O3 — CID 157287845

IUPAC1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one
SMILESCCCCC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
InChIInChI=1S/C26H32F4N4O3/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/h5-8,17,20H,2-4,9-16H2,1H3,(H,31,32,33)
InChIKeyGIRNIPCFKDOUBD-UHFFFAOYSA-N
MW524.56 g/mol
LogP5.18
Rot. Bonds9

About 1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one

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 157287845) has the molecular formula C26H32F4N4O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is 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 Name1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one
PubChem CID157287845
Molecular FormulaC26H32F4N4O3
Molecular Weight524.56 g/mol
Exact Mass524.24
IUPAC Name1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one
SMILESCCCCC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
InChIInChI=1S/C26H32F4N4O3/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/h5-8,17,20H,2-4,9-16H2,1H3,(H,31,32,33)
InChIKeyGIRNIPCFKDOUBD-UHFFFAOYSA-N
XLogP5.18
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
CID 166776075
methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate
CID 156515448
5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide
CID 156792438
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 166776040
5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine
CID 166776053
5-fluoro-N-[(4-methylcyclohexyl)methyl]-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166769432
6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
CID 166776031
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103
2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane
CID 157390748
2-[(3R)-3-hydroxy-4-[[4-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 166779269
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 166776059
N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 161385705

Frequently Asked Questions

What is the IUPAC name of 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 1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one (CID 157287845) is 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 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 1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one is CCCCC(=O)C1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1.
What is the InChIKey of 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 GIRNIPCFKDOUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N4O3/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/h5-8,17,20H,2-4,9-16H2,1H3,(H,31,32,33).
What are the key properties of 1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one?
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 524.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 157287845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).