4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one

C16H16ClF3N6OS — CID 130419516

IUPAC4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
SMILESCCNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C16H16ClF3N6OS/c1-2-21-11-8(16(18,19)20)7-22-13(24-11)25-12-10(17)23-14(28-12)26-9(27)3-4-15(26)5-6-15/h7H,2-6H2,1H3,(H2,21,22,24,25)
InChIKeySDXDYONHVGYHDF-UHFFFAOYSA-N
MW432.86 g/mol
LogP4.44
Rot. Bonds5

About 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one

4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one (PubChem CID 130419516) has the molecular formula C16H16ClF3N6OS and a molecular weight of 432.86 g/mol. Its IUPAC name is 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
PubChem CID130419516
Molecular FormulaC16H16ClF3N6OS
Molecular Weight432.86 g/mol
Exact Mass432.07
IUPAC Name4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
SMILESCCNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C16H16ClF3N6OS/c1-2-21-11-8(16(18,19)20)7-22-13(24-11)25-12-10(17)23-14(28-12)26-9(27)3-4-15(26)5-6-15/h7H,2-6H2,1H3,(H2,21,22,24,25)
InChIKeySDXDYONHVGYHDF-UHFFFAOYSA-N
XLogP4.44
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one with MolForge

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Related Compounds

2-[4-Chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419715
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370165
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370166
3-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370167
4-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 130419523
4-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 145368531
4-[4-Methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 145368536
CID 145368538
CID 145368538
CID 145368540
CID 145368540
4-[4-Chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 159764159
CID 173794590
CID 173794590
CID 173794595
CID 173794595

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?
The IUPAC name of 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one (CID 130419516) is 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one is CCNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F.
What is the InChIKey of 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?
The InChIKey is SDXDYONHVGYHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N6OS/c1-2-21-11-8(16(18,19)20)7-22-13(24-11)25-12-10(17)23-14(28-12)26-9(27)3-4-15(26)5-6-15/h7H,2-6H2,1H3,(H2,21,22,24,25).
What are the key properties of 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?
4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one has a molecular weight of 432.86 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 130419516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).