4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one

C22H22F3N7O — CID 137447481

IUPAC4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCC(Nc1nccc(N2CC3(CC3)N(C)C2=O)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H22F3N7O/c1-14(17-11-31(13-27-17)16-5-3-15(4-6-16)22(23,24)25)28-19-26-10-7-18(29-19)32-12-21(8-9-21)30(2)20(32)33/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,26,28,29)
InChIKeyAWYCXTRYWACSSU-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.26
Rot. Bonds5

About 4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one

4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 137447481) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID137447481
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one
SMILESCC(Nc1nccc(N2CC3(CC3)N(C)C2=O)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H22F3N7O/c1-14(17-11-31(13-27-17)16-5-3-15(4-6-16)22(23,24)25)28-19-26-10-7-18(29-19)32-12-21(8-9-21)30(2)20(32)33/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,26,28,29)
InChIKeyAWYCXTRYWACSSU-UHFFFAOYSA-N
XLogP4.26
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of 4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one (CID 137447481) is 4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for 4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for 4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one is CC(Nc1nccc(N2CC3(CC3)N(C)C2=O)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is AWYCXTRYWACSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-14(17-11-31(13-27-17)16-5-3-15(4-6-16)22(23,24)25)28-19-26-10-7-18(29-19)32-12-21(8-9-21)30(2)20(32)33/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,26,28,29).
What are the key properties of 4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one?
4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 457.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[2-[1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethylamino]pyrimidin-4-yl]-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 137447481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).