2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde

C26H23F3N6O2 — CID 153393233

About 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde

2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde (PubChem CID 153393233) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde.

Molecular Properties

• Compound Name: 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde
• PubChem CID: 153393233
• Molecular Formula: C26H23F3N6O2
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde
• SMILES: Cc1cc(-c2c(OCc3cccc(CNCC=O)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
• InChI: InChI=1S/C26H23F3N6O2/c1-15-11-17(12-21(32-15)24(28)29)22-23(16-5-7-18(27)8-6-16)34-26(30)35-25(22)37-14-20-4-2-3-19(33-20)13-31-9-10-36/h2-8,10-12,24,31H,9,13-14H2,1H3,(H2,30,34,35)
• InChIKey: YKDHEKPOVCVFJI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 115.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde?

The IUPAC name of 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde (CID 153393233) is 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde.

What is the SMILES notation for 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde?

The canonical SMILES for 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde is Cc1cc(-c2c(OCc3cccc(CNCC=O)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.

What is the InChIKey of 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde?

The InChIKey is YKDHEKPOVCVFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-15-11-17(12-21(32-15)24(28)29)22-23(16-5-7-18(27)8-6-16)34-26(30)35-25(22)37-14-20-4-2-3-19(33-20)13-31-9-10-36/h2-8,10-12,24,31H,9,13-14H2,1H3,(H2,30,34,35).

What are the key properties of 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde?

2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde has a molecular weight of 508.50 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde is sourced from PubChem (CID 153393233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).