2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C22H16ClF3N8O2S — CID 149136613

About 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 149136613) has the molecular formula C22H16ClF3N8O2S and a molecular weight of 548.94 g/mol. Its IUPAC name is 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 149136613
• Molecular Formula: C22H16ClF3N8O2S
• Molecular Weight: 548.94 g/mol
• Exact Mass: 548.08
• IUPAC Name: 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(-c2cnc(N)nc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H16ClF3N8O2S/c1-10(2-16(35)15-4-14(32-9-33-15)11-5-30-21(27)31-6-11)20-29-8-17(37-20)19(36)34-18-3-12(22(24,25)26)13(23)7-28-18/h3-10H,2H2,1H3,(H2,27,30,31)(H,28,34,36)
• InChIKey: RFRCBUDLKRXDQK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 149.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.94
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 149136613) is 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(-c2cnc(N)nc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The InChIKey is RFRCBUDLKRXDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N8O2S/c1-10(2-16(35)15-4-14(32-9-33-15)11-5-30-21(27)31-6-11)20-29-8-17(37-20)19(36)34-18-3-12(22(24,25)26)13(23)7-28-18/h3-10H,2H2,1H3,(H2,27,30,31)(H,28,34,36).

What are the key properties of 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 548.94 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 149136613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).