2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C21H20F4N6O2S — CID 153032585

About 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 153032585) has the molecular formula C21H20F4N6O2S and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 153032585
• Molecular Formula: C21H20F4N6O2S
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.13
• IUPAC Name: 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• SMILES: CNCc1c(N)ncnc1C(=O)CC(C)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C21H20F4N6O2S/c1-10(5-15(32)17-12(7-27-2)18(26)30-9-29-17)20-28-8-16(34-20)19(33)31-11-3-4-14(22)13(6-11)21(23,24)25/h3-4,6,8-10,27H,5,7H2,1-2H3,(H,31,33)(H2,26,29,30)
• InChIKey: VECFVHGSRUQRSC-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 153032585) is 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is CNCc1c(N)ncnc1C(=O)CC(C)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1.

What is the InChIKey of 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is VECFVHGSRUQRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O2S/c1-10(5-15(32)17-12(7-27-2)18(26)30-9-29-17)20-28-8-16(34-20)19(33)31-11-3-4-14(22)13(6-11)21(23,24)25/h3-4,6,8-10,27H,5,7H2,1-2H3,(H,31,33)(H2,26,29,30).

What are the key properties of 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 153032585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).