5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide

C23H29F5N6O2 — CID 156792438

IUPAC5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide
SMILESCNc1ncnc(N2CCOCC2c2ccc(C(F)(F)F)cc2)c1F.NC(=O)CN1CCCC(F)C1
InChIInChI=1S/C16H16F4N4O.C7H13FN2O/c1-21-14-13(17)15(23-9-22-14)24-6-7-25-8-12(24)10-2-4-11(5-3-10)16(18,19)20;8-6-2-1-3-10(4-6)5-7(9)11/h2-5,9,12H,6-8H2,1H3,(H,21,22,23);6H,1-5H2,(H2,9,11)
InChIKeyHECCCNGQNJNKNL-UHFFFAOYSA-N
MW516.52 g/mol
LogP3.16
Rot. Bonds5

About 5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide

5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide (PubChem CID 156792438) has the molecular formula C23H29F5N6O2 and a molecular weight of 516.52 g/mol. Its IUPAC name is 5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide
PubChem CID156792438
Molecular FormulaC23H29F5N6O2
Molecular Weight516.52 g/mol
Exact Mass516.23
IUPAC Name5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide
SMILESCNc1ncnc(N2CCOCC2c2ccc(C(F)(F)F)cc2)c1F.NC(=O)CN1CCCC(F)C1
InChIInChI=1S/C16H16F4N4O.C7H13FN2O/c1-21-14-13(17)15(23-9-22-14)24-6-7-25-8-12(24)10-2-4-11(5-3-10)16(18,19)20;8-6-2-1-3-10(4-6)5-7(9)11/h2-5,9,12H,6-8H2,1H3,(H,21,22,23);6H,1-5H2,(H2,9,11)
InChIKeyHECCCNGQNJNKNL-UHFFFAOYSA-N
XLogP3.16
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
CID 166776075
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-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156501240
5-fluoro-N-[(4-methylcyclohexyl)methyl]-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166769432
2-[(3S,4S)-3-hydroxy-4-[[4-[(3S)-3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 166026928
2-[(3S,4S)-3-hydroxy-4-[[4-[(3R)-3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 166026958
2-[(3R)-3-hydroxy-4-[[4-[(3R)-3-[3-(trifluoromethyl)phenyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 156872071
2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
CID 156792452
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide?
The IUPAC name of 5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide (CID 156792438) is 5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide.
What is the SMILES notation for 5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide?
The canonical SMILES for 5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide is CNc1ncnc(N2CCOCC2c2ccc(C(F)(F)F)cc2)c1F.NC(=O)CN1CCCC(F)C1.
What is the InChIKey of 5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide?
The InChIKey is HECCCNGQNJNKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O.C7H13FN2O/c1-21-14-13(17)15(23-9-22-14)24-6-7-25-8-12(24)10-2-4-11(5-3-10)16(18,19)20;8-6-2-1-3-10(4-6)5-7(9)11/h2-5,9,12H,6-8H2,1H3,(H,21,22,23);6H,1-5H2,(H2,9,11).
What are the key properties of 5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide?
5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide has a molecular weight of 516.52 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine;2-(3-fluoropiperidin-1-yl)acetamide is sourced from PubChem (CID 156792438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).