2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C28H35BrFN7O2S — CID 171070434

About 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 171070434) has the molecular formula C28H35BrFN7O2S and a molecular weight of 632.60 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 171070434
• Molecular Formula: C28H35BrFN7O2S
• Molecular Weight: 632.60 g/mol
• Exact Mass: 631.17
• IUPAC Name: 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: CC(OCC(C)(C)NSc1ccc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cc1)C1CCNCC1
• InChI: InChI=1S/C28H35BrFN7O2S/c1-17(18-11-13-32-14-12-18)39-16-28(2,3)37-40-20-9-7-19(8-10-20)34-27-33-15-21(29)26(36-27)35-23-6-4-5-22(30)24(23)25(31)38/h4-10,15,17-18,32,37H,11-14,16H2,1-3H3,(H2,31,38)(H2,33,34,35,36)
• InChIKey: GIIQXFMWJCXKAU-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 126.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 171070434) is 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is CC(OCC(C)(C)NSc1ccc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)cc1)C1CCNCC1.

What is the InChIKey of 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is GIIQXFMWJCXKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrFN7O2S/c1-17(18-11-13-32-14-12-18)39-16-28(2,3)37-40-20-9-7-19(8-10-20)34-27-33-15-21(29)26(36-27)35-23-6-4-5-22(30)24(23)25(31)38/h4-10,15,17-18,32,37H,11-14,16H2,1-3H3,(H2,31,38)(H2,33,34,35,36).

What are the key properties of 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 632.60 g/mol, XLogP of 5.74, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[4-[[2-methyl-1-(1-piperidin-4-ylethoxy)propan-2-yl]amino]sulfanylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 171070434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).