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

C24H22F2N8O3 — CID 145369586

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

2-[3,5-difluoro-4-[[[2-[5-methoxy-4-(pyridazin-4-ylamino)pyrimidine-2-carboximidoyl]-3-pyridinyl]amino]methyl]phenoxy]ethanol (PubChem CID 145369586) has the molecular formula C24H22F2N8O3 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[[2-[5-methoxy-4-(pyridazin-4-ylamino)pyrimidine-2-carboximidoyl]-3-pyridinyl]amino]methyl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-[[[2-[5-methoxy-4-(pyridazin-4-ylamino)pyrimidine-2-carboximidoyl]-3-pyridinyl]amino]methyl]phenoxy]ethanol
• PubChem CID: 145369586
• Molecular Formula: C24H22F2N8O3
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-[3,5-difluoro-4-[[[2-[5-methoxy-4-(pyridazin-4-ylamino)pyrimidine-2-carboximidoyl]-3-pyridinyl]amino]methyl]phenoxy]ethanol
• SMILES: [H]/N=C(\c1ncc(OC)c(Nc2ccnnc2)n1)c1ncccc1NCc1c(F)cc(OCCO)cc1F
• InChI: InChI=1S/C24H22F2N8O3/c1-36-20-13-30-24(34-23(20)33-14-4-6-31-32-11-14)21(27)22-19(3-2-5-28-22)29-12-16-17(25)9-15(10-18(16)26)37-8-7-35/h2-6,9-11,13,27,29,35H,7-8,12H2,1H3,(H,30,31,33,34)/b27-21-
• InChIKey: XEUAVWJGHPDQAC-MEFGMAGPSA-N
• XLogP: 3.09
• TPSA: 151.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(pyridazin-4-ylamino)pyrimidine-2-carboximidoyl]-3-pyridinyl]amino]methyl]phenoxy]ethanol?

The IUPAC name of 2-[3,5-difluoro-4-[[[2-[5-methoxy-4-(pyridazin-4-ylamino)pyrimidine-2-carboximidoyl]-3-pyridinyl]amino]methyl]phenoxy]ethanol (CID 145369586) is 2-[3,5-difluoro-4-[[[2-[5-methoxy-4-(pyridazin-4-ylamino)pyrimidine-2-carboximidoyl]-3-pyridinyl]amino]methyl]phenoxy]ethanol.

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

The canonical SMILES for 2-[3,5-difluoro-4-[[[2-[5-methoxy-4-(pyridazin-4-ylamino)pyrimidine-2-carboximidoyl]-3-pyridinyl]amino]methyl]phenoxy]ethanol is [H]/N=C(\c1ncc(OC)c(Nc2ccnnc2)n1)c1ncccc1NCc1c(F)cc(OCCO)cc1F.

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

The InChIKey is XEUAVWJGHPDQAC-MEFGMAGPSA-N. The full InChI is InChI=1S/C24H22F2N8O3/c1-36-20-13-30-24(34-23(20)33-14-4-6-31-32-11-14)21(27)22-19(3-2-5-28-22)29-12-16-17(25)9-15(10-18(16)26)37-8-7-35/h2-6,9-11,13,27,29,35H,7-8,12H2,1H3,(H,30,31,33,34)/b27-21-.

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

2-[3,5-difluoro-4-[[[2-[5-methoxy-4-(pyridazin-4-ylamino)pyrimidine-2-carboximidoyl]-3-pyridinyl]amino]methyl]phenoxy]ethanol has a molecular weight of 508.49 g/mol, XLogP of 3.09, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-[[[2-[5-methoxy-4-(pyridazin-4-ylamino)pyrimidine-2-carboximidoyl]-3-pyridinyl]amino]methyl]phenoxy]ethanol is sourced from PubChem (CID 145369586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).