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

C17H19F3N6OS — CID 145368531

IUPAC4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
SMILESCCNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H19F3N6OS/c1-3-21-12-10(17(18,19)20)8-22-14(24-12)25-13-9(2)23-15(28-13)26-11(27)4-5-16(26)6-7-16/h8H,3-7H2,1-2H3,(H2,21,22,24,25)
InChIKeyBRGVLSJHOCJQDM-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.10
Rot. Bonds5

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

4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one (PubChem CID 145368531) has the molecular formula C17H19F3N6OS and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
PubChem CID145368531
Molecular FormulaC17H19F3N6OS
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Name4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
SMILESCCNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H19F3N6OS/c1-3-21-12-10(17(18,19)20)8-22-14(24-12)25-13-9(2)23-15(28-13)26-11(27)4-5-16(26)6-7-16/h8H,3-7H2,1-2H3,(H2,21,22,24,25)
InChIKeyBRGVLSJHOCJQDM-UHFFFAOYSA-N
XLogP4.10
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?
The IUPAC name of 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) is 4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one is CCNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?
The InChIKey is BRGVLSJHOCJQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6OS/c1-3-21-12-10(17(18,19)20)8-22-14(24-12)25-13-9(2)23-15(28-13)26-11(27)4-5-16(26)6-7-16/h8H,3-7H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?
4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one has a molecular weight of 412.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 145368531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).