2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide

C30H28F2N6O2S — CID 70999711

About 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide

2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide (PubChem CID 70999711) has the molecular formula C30H28F2N6O2S and a molecular weight of 574.66 g/mol. Its IUPAC name is 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide
• PubChem CID: 70999711
• Molecular Formula: C30H28F2N6O2S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.20
• IUPAC Name: 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide
• SMILES: CNCCOc1cccc(Nc2nccc(-c3scnc3C3=CCCC(N(C)C(=O)c4cc(F)ccc4F)=C3)n2)c1
• InChI: InChI=1S/C30H28F2N6O2S/c1-33-13-14-40-23-8-4-6-21(17-23)36-30-34-12-11-26(37-30)28-27(35-18-41-28)19-5-3-7-22(15-19)38(2)29(39)24-16-20(31)9-10-25(24)32/h4-6,8-12,15-18,33H,3,7,13-14H2,1-2H3,(H,34,36,37)
• InChIKey: OSOCRHFAPVXTRQ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide?

The IUPAC name of 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide (CID 70999711) is 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide.

What is the SMILES notation for 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide?

The canonical SMILES for 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide is CNCCOc1cccc(Nc2nccc(-c3scnc3C3=CCCC(N(C)C(=O)c4cc(F)ccc4F)=C3)n2)c1.

What is the InChIKey of 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide?

The InChIKey is OSOCRHFAPVXTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O2S/c1-33-13-14-40-23-8-4-6-21(17-23)36-30-34-12-11-26(37-30)28-27(35-18-41-28)19-5-3-7-22(15-19)38(2)29(39)24-16-20(31)9-10-25(24)32/h4-6,8-12,15-18,33H,3,7,13-14H2,1-2H3,(H,34,36,37).

What are the key properties of 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide?

2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide has a molecular weight of 574.66 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-methyl-N-[3-[5-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]cyclohexa-1,3-dien-1-yl]benzamide is sourced from PubChem (CID 70999711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).