2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol

C27H26F2N6O4 — CID 135196126

About 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol

2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol (PubChem CID 135196126) has the molecular formula C27H26F2N6O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol
• PubChem CID: 135196126
• Molecular Formula: C27H26F2N6O4
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol
• SMILES: [H]/N=C(\c1ncc(OC)c(Nc2ccncc2OC)n1)c1ccccc1NCc1c(F)cc(OCCO)cc1F
• InChI: InChI=1S/C27H26F2N6O4/c1-37-23-14-31-8-7-22(23)34-26-24(38-2)15-33-27(35-26)25(30)17-5-3-4-6-21(17)32-13-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-12,14-15,30,32,36H,9-10,13H2,1-2H3,(H,31,33,34,35)/b30-25-
• InChIKey: SUHWJLAARYFOPT-JVCXMKTPSA-N
• XLogP: 4.31
• TPSA: 134.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol?

The IUPAC name of 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol (CID 135196126) is 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol.

What is the SMILES notation for 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol?

The canonical SMILES for 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol is [H]/N=C(\c1ncc(OC)c(Nc2ccncc2OC)n1)c1ccccc1NCc1c(F)cc(OCCO)cc1F.

What is the InChIKey of 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol?

The InChIKey is SUHWJLAARYFOPT-JVCXMKTPSA-N. The full InChI is InChI=1S/C27H26F2N6O4/c1-37-23-14-31-8-7-22(23)34-26-24(38-2)15-33-27(35-26)25(30)17-5-3-4-6-21(17)32-13-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-12,14-15,30,32,36H,9-10,13H2,1-2H3,(H,31,33,34,35)/b30-25-.

What are the key properties of 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol?

2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol has a molecular weight of 536.54 g/mol, XLogP of 4.31, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-[[2-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidine-2-carboximidoyl]anilino]methyl]phenoxy]ethanol is sourced from PubChem (CID 135196126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).