N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine

C21H25F4N5O2 — CID 166776075

IUPACN-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
SMILESNC1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
InChIInChI=1S/C21H25F4N5O2/c22-17-18(27-12-20(26)5-8-31-9-6-20)28-13-29-19(17)30-7-10-32-11-16(30)14-1-3-15(4-2-14)21(23,24)25/h1-4,13,16H,5-12,26H2,(H,27,28,29)
InChIKeyXKMHIMITNWVZSC-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.13
Rot. Bonds5

About N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine

N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine (PubChem CID 166776075) has the molecular formula C21H25F4N5O2 and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
PubChem CID166776075
Molecular FormulaC21H25F4N5O2
Molecular Weight455.46 g/mol
Exact Mass455.19
IUPAC NameN-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
SMILESNC1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
InChIInChI=1S/C21H25F4N5O2/c22-17-18(27-12-20(26)5-8-31-9-6-20)28-13-29-19(17)30-7-10-32-11-16(30)14-1-3-15(4-2-14)21(23,24)25/h1-4,13,16H,5-12,26H2,(H,27,28,29)
InChIKeyXKMHIMITNWVZSC-UHFFFAOYSA-N
XLogP3.13
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.13
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
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 166776040
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-[[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
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
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 166776059
tert-butyl 4-amino-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 156511897
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine?
The IUPAC name of N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine (CID 166776075) is N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine?
The canonical SMILES for N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine is NC1(CNc2ncnc(N3CCOCC3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1.
What is the InChIKey of N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine?
The InChIKey is XKMHIMITNWVZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5O2/c22-17-18(27-12-20(26)5-8-31-9-6-20)28-13-29-19(17)30-7-10-32-11-16(30)14-1-3-15(4-2-14)21(23,24)25/h1-4,13,16H,5-12,26H2,(H,27,28,29).
What are the key properties of N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine?
N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine has a molecular weight of 455.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 166776075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).