4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one

C25H26F3N7O3 — CID 118395099

IUPAC4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
SMILESO=C1NCCN(c2ncc(-c3cc(CN4CCOCC4)cc(Nc4nccc(C(F)(F)F)n4)c3)o2)C12CC2
InChIInChI=1S/C25H26F3N7O3/c26-25(27,28)20-1-4-30-22(33-20)32-18-12-16(15-34-7-9-37-10-8-34)11-17(13-18)19-14-31-23(38-19)35-6-5-29-21(36)24(35)2-3-24/h1,4,11-14H,2-3,5-10,15H2,(H,29,36)(H,30,32,33)
InChIKeyXMAXUMVOUHBAHS-UHFFFAOYSA-N
MW529.52 g/mol
LogP3.19
Rot. Bonds6

About 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one

4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one (PubChem CID 118395099) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one.

Molecular Properties

Compound Name4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
PubChem CID118395099
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC Name4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
SMILESO=C1NCCN(c2ncc(-c3cc(CN4CCOCC4)cc(Nc4nccc(C(F)(F)F)n4)c3)o2)C12CC2
InChIInChI=1S/C25H26F3N7O3/c26-25(27,28)20-1-4-30-22(33-20)32-18-12-16(15-34-7-9-37-10-8-34)11-17(13-18)19-14-31-23(38-19)35-6-5-29-21(36)24(35)2-3-24/h1,4,11-14H,2-3,5-10,15H2,(H,29,36)(H,30,32,33)
InChIKeyXMAXUMVOUHBAHS-UHFFFAOYSA-N
XLogP3.19
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one with MolForge

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Related Compounds

N-[3-[[5-cyclopropyl-2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 44464266
5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(1,3-oxazol-5-yl)phenyl]pyrimidine-2,4-diamine
CID 122180038
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-oxazol-5-yl]-N-pyrimidin-4-ylpyrimidin-2-amine
CID 155540794
(4-fluoro-2-(oxazol-2-yl)phenyl)((2S*,3R*)-2-methyl-3-((5-(trifluoromethyl)pyrimidin-2-yl)amino)piperidin-1-yl)methanone
CID 117630248
N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-oxazol-2-yl)-4-(trifluoromethyl)benzamide
CID 118392507
2-fluoro-N-(5-(oxazol-5-ylmethyl)-2-phenylpyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118393683
4-{5-[3-(4-Trifluoromethyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118394982
4-{5-[3-Methy1-5-(4-trifluoromethyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118395093
4-{5-[2-(2-Morpholin-4-yl-ethoxy)-5-(4-trifluoromethyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118395102
4-{5-[2-Fluoro-5-(4-methyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118395109
5-{5-[3-(4-Trifluoromethyl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-5,8-diaza-spiro[3.5]nonan-9-one
CID 118395112
US10138212, Example 70
CID 122444969

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The IUPAC name of 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one (CID 118395099) is 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one.
What is the SMILES notation for 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The canonical SMILES for 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one is O=C1NCCN(c2ncc(-c3cc(CN4CCOCC4)cc(Nc4nccc(C(F)(F)F)n4)c3)o2)C12CC2.
What is the InChIKey of 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The InChIKey is XMAXUMVOUHBAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c26-25(27,28)20-1-4-30-22(33-20)32-18-12-16(15-34-7-9-37-10-8-34)11-17(13-18)19-14-31-23(38-19)35-6-5-29-21(36)24(35)2-3-24/h1,4,11-14H,2-3,5-10,15H2,(H,29,36)(H,30,32,33).
What are the key properties of 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one has a molecular weight of 529.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(morpholin-4-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one is sourced from PubChem (CID 118395099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).