2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

C32H29F2N7O2S — CID 42640795

About 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide

2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 42640795) has the molecular formula C32H29F2N7O2S and a molecular weight of 613.69 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
• PubChem CID: 42640795
• Molecular Formula: C32H29F2N7O2S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.21
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
• SMILES: COc1ccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1N1CCN(C)CC1
• InChI: InChI=1S/C32H29F2N7O2S/c1-40-13-15-41(16-14-40)26-18-22(9-10-27(26)43-2)38-32-35-12-11-25(39-32)30-29(36-19-44-30)20-5-3-6-21(17-20)37-31(42)28-23(33)7-4-8-24(28)34/h3-12,17-19H,13-16H2,1-2H3,(H,37,42)(H,35,38,39)
• InChIKey: FONZTKBNROWUEZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?

The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide (CID 42640795) is 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is COc1ccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1N1CCN(C)CC1.

What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?

The InChIKey is FONZTKBNROWUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N7O2S/c1-40-13-15-41(16-14-40)26-18-22(9-10-27(26)43-2)38-32-35-12-11-25(39-32)30-29(36-19-44-30)20-5-3-6-21(17-20)37-31(42)28-23(33)7-4-8-24(28)34/h3-12,17-19H,13-16H2,1-2H3,(H,37,42)(H,35,38,39).

What are the key properties of 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide?

2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 613.69 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[5-[2-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 42640795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).