4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide

C24H21F3N6OS — CID 87739957

About 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide

4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 87739957) has the molecular formula C24H21F3N6OS and a molecular weight of 498.53 g/mol. Its IUPAC name is 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 87739957
• Molecular Formula: C24H21F3N6OS
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.14
• IUPAC Name: 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
• SMILES: Cc1sc(NC(=O)c2ccc(Nc3cc(N(C)C)ncn3)cc2)nc1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H21F3N6OS/c1-14-21(16-5-4-6-17(11-16)24(25,26)27)31-23(35-14)32-22(34)15-7-9-18(10-8-15)30-19-12-20(33(2)3)29-13-28-19/h4-13H,1-3H3,(H,28,29,30)(H,31,32,34)
• InChIKey: MKOLGVBBOTYPMD-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (CID 87739957) is 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is Cc1sc(NC(=O)c2ccc(Nc3cc(N(C)C)ncn3)cc2)nc1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is MKOLGVBBOTYPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6OS/c1-14-21(16-5-4-6-17(11-16)24(25,26)27)31-23(35-14)32-22(34)15-7-9-18(10-8-15)30-19-12-20(33(2)3)29-13-28-19/h4-13H,1-3H3,(H,28,29,30)(H,31,32,34).

What are the key properties of 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?

4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 498.53 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(dimethylamino)pyrimidin-4-yl]amino]-N-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 87739957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).