4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal

C29H24F3N5O2 — CID 153393141

About 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal

4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal (PubChem CID 153393141) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal.

Molecular Properties

• Compound Name: 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal
• PubChem CID: 153393141
• Molecular Formula: C29H24F3N5O2
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.19
• IUPAC Name: 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal
• SMILES: Cc1cc(-c2c(OCc3cccc(C#CC(C)(C)C=O)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
• InChI: InChI=1S/C29H24F3N5O2/c1-17-13-19(14-23(34-17)26(31)32)24-25(18-7-9-20(30)10-8-18)36-28(33)37-27(24)39-15-22-6-4-5-21(35-22)11-12-29(2,3)16-38/h4-10,13-14,16,26H,15H2,1-3H3,(H2,33,36,37)
• InChIKey: PDLZIZMFCUPCOO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 103.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal?

The IUPAC name of 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal (CID 153393141) is 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal.

What is the SMILES notation for 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal?

The canonical SMILES for 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal is Cc1cc(-c2c(OCc3cccc(C#CC(C)(C)C=O)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.

What is the InChIKey of 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal?

The InChIKey is PDLZIZMFCUPCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-17-13-19(14-23(34-17)26(31)32)24-25(18-7-9-20(30)10-8-18)36-28(33)37-27(24)39-15-22-6-4-5-21(35-22)11-12-29(2,3)16-38/h4-10,13-14,16,26H,15H2,1-3H3,(H2,33,36,37).

What are the key properties of 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal?

4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal has a molecular weight of 531.54 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal is sourced from PubChem (CID 153393141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).