5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde

C27H24F3N5O4 — CID 162603766

About 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde

5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde (PubChem CID 162603766) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde.

Molecular Properties

• Compound Name: 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde
• PubChem CID: 162603766
• Molecular Formula: C27H24F3N5O4
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.18
• IUPAC Name: 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde
• SMILES: COc1cc(Nc2cncc(-c3ccc(NC(O)Nc4ccc(C(F)(F)F)cc4)cc3)n2)cc(C=O)c1OC
• InChI: InChI=1S/C27H24F3N5O4/c1-38-23-12-21(11-17(15-36)25(23)39-2)32-24-14-31-13-22(35-24)16-3-7-19(8-4-16)33-26(37)34-20-9-5-18(6-10-20)27(28,29)30/h3-15,26,33-34,37H,1-2H3,(H,32,35)
• InChIKey: YAVXUCJKTLYGCN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 117.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde?

The IUPAC name of 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde (CID 162603766) is 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde.

What is the SMILES notation for 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde?

The canonical SMILES for 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde is COc1cc(Nc2cncc(-c3ccc(NC(O)Nc4ccc(C(F)(F)F)cc4)cc3)n2)cc(C=O)c1OC.

What is the InChIKey of 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde?

The InChIKey is YAVXUCJKTLYGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c1-38-23-12-21(11-17(15-36)25(23)39-2)32-24-14-31-13-22(35-24)16-3-7-19(8-4-16)33-26(37)34-20-9-5-18(6-10-20)27(28,29)30/h3-15,26,33-34,37H,1-2H3,(H,32,35).

What are the key properties of 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde?

5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde has a molecular weight of 539.51 g/mol, XLogP of 5.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 162603766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).