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

C25H31F4N5O3 — CID 159127659

IUPAC4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one
SMILESNCCCC(=O)C1(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
InChIInChI=1S/C25H31F4N5O3/c26-21-22(31-15-24(7-11-36-12-8-24)20(35)2-1-9-30)32-16-33-23(21)34-10-13-37-14-19(34)17-3-5-18(6-4-17)25(27,28)29/h3-6,16,19H,1-2,7-15,30H2,(H,31,32,33)/t19-/m1/s1
InChIKeyKGMHFAGSWBNXEY-LJQANCHMSA-N
MW525.55 g/mol
LogP3.73
Rot. Bonds9

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

4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one (PubChem CID 159127659) has the molecular formula C25H31F4N5O3 and a molecular weight of 525.55 g/mol. Its IUPAC name is 4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one
PubChem CID159127659
Molecular FormulaC25H31F4N5O3
Molecular Weight525.55 g/mol
Exact Mass525.24
IUPAC Name4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one
SMILESNCCCC(=O)C1(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1
InChIInChI=1S/C25H31F4N5O3/c26-21-22(31-15-24(7-11-36-12-8-24)20(35)2-1-9-30)32-16-33-23(21)34-10-13-37-14-19(34)17-3-5-18(6-4-17)25(27,28)29/h3-6,16,19H,1-2,7-15,30H2,(H,31,32,33)/t19-/m1/s1
InChIKeyKGMHFAGSWBNXEY-LJQANCHMSA-N
XLogP3.73
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one with MolForge

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Related Compounds

2-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 132113150
6-morpholin-4-yl-N-[(2R)-2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
CID 171359163
1-[5-Fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]piperidin-4-amine
CID 118888697
2-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]-2-methylcyclohexan-1-ol
CID 132112883
5-fluoro-N-(oxan-4-ylmethyl)-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
CID 132112885
5-fluoro-N-[(4-methoxyoxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 132112888
5-fluoro-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
CID 132112889
2-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
CID 132112913
4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]-N-methyloxane-4-carboxamide
CID 132112914
2-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]ethanol
CID 132112937
1-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]cyclopentane-1-carboxamide
CID 132112939
N-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]cyclopentanecarboxamide
CID 132112940

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one?
The IUPAC name of 4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one (CID 159127659) is 4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one.
What is the SMILES notation for 4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one?
The canonical SMILES for 4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one is NCCCC(=O)C1(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)c2F)CCOCC1.
What is the InChIKey of 4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one?
The InChIKey is KGMHFAGSWBNXEY-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31F4N5O3/c26-21-22(31-15-24(7-11-36-12-8-24)20(35)2-1-9-30)32-16-33-23(21)34-10-13-37-14-19(34)17-3-5-18(6-4-17)25(27,28)29/h3-6,16,19H,1-2,7-15,30H2,(H,31,32,33)/t19-/m1/s1.
What are the key properties of 4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one?
4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one has a molecular weight of 525.55 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[[[5-fluoro-6-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]butan-1-one is sourced from PubChem (CID 159127659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).