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

C15H14ClF3N6OS — CID 130419523

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

4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one (PubChem CID 130419523) has the molecular formula C15H14ClF3N6OS and a molecular weight of 418.83 g/mol. Its IUPAC name is 4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one.

Molecular Properties

• Compound Name: 4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
• PubChem CID: 130419523
• Molecular Formula: C15H14ClF3N6OS
• Molecular Weight: 418.83 g/mol
• Exact Mass: 418.06
• IUPAC Name: 4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
• SMILES: CNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C15H14ClF3N6OS/c1-20-10-7(15(17,18)19)6-21-12(23-10)24-11-9(16)22-13(27-11)25-8(26)2-3-14(25)4-5-14/h6H,2-5H2,1H3,(H2,20,21,23,24)
• InChIKey: PPQAWAJDXODILD-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.83
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-[[4-(methylamino)-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-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one (CID 130419523) is 4-[4-chloro-5-[[4-(methylamino)-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-(methylamino)-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-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one is CNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F.

What is the InChIKey of 4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?

The InChIKey is PPQAWAJDXODILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N6OS/c1-20-10-7(15(17,18)19)6-21-12(23-10)24-11-9(16)22-13(27-11)25-8(26)2-3-14(25)4-5-14/h6H,2-5H2,1H3,(H2,20,21,23,24).

What are the key properties of 4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one?

4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one has a molecular weight of 418.83 g/mol, XLogP of 4.05, 4 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-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 130419523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).