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

C25H22F4N6O2S — CID 11642429

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

N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-[[6-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]amino]benzamide (PubChem CID 11642429) has the molecular formula C25H22F4N6O2S and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-[[6-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-[[6-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 11642429
• Molecular Formula: C25H22F4N6O2S
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.15
• IUPAC Name: N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-[[6-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]amino]benzamide
• SMILES: COCCN(C)c1cc(Nc2ccc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2)ncn1
• InChI: InChI=1S/C25H22F4N6O2S/c1-35(10-11-37-2)21-12-20(30-14-31-21)32-16-8-6-15(7-9-16)23(36)34-24-33-19(13-38-24)17-4-3-5-18(22(17)26)25(27,28)29/h3-9,12-14H,10-11H2,1-2H3,(H,30,31,32)(H,33,34,36)
• InChIKey: ZJILDGXZYULAJU-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-[[6-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]amino]benzamide (CID 11642429) is N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-[[6-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]amino]benzamide.

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

The canonical SMILES for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-[[6-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]amino]benzamide is COCCN(C)c1cc(Nc2ccc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2)ncn1.

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

The InChIKey is ZJILDGXZYULAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O2S/c1-35(10-11-37-2)21-12-20(30-14-31-21)32-16-8-6-15(7-9-16)23(36)34-24-33-19(13-38-24)17-4-3-5-18(22(17)26)25(27,28)29/h3-9,12-14H,10-11H2,1-2H3,(H,30,31,32)(H,33,34,36).

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

N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-[[6-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 546.55 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-4-[[6-[2-methoxyethyl(methyl)amino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 11642429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).