2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol

C31H36F2N6O3 — CID 153393451

About 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol

2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol (PubChem CID 153393451) has the molecular formula C31H36F2N6O3 and a molecular weight of 578.66 g/mol. Its IUPAC name is 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol.

Molecular Properties

• Compound Name: 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol
• PubChem CID: 153393451
• Molecular Formula: C31H36F2N6O3
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.28
• IUPAC Name: 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol
• SMILES: CO.Cc1cc(-c2c(OCCN(C)c3cccc(C(C)(C)C=O)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(C)F)n1
• InChI: InChI=1S/C30H32F2N6O2.CH4O/c1-18-15-21(16-23(34-18)19(2)31)26-27(20-9-11-22(32)12-10-20)36-29(33)37-28(26)40-14-13-38(5)25-8-6-7-24(35-25)30(3,4)17-39;1-2/h6-12,15-17,19H,13-14H2,1-5H3,(H2,33,36,37);2H,1H3
• InChIKey: VOTBGIYCHGNVLO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 127.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol?

The IUPAC name of 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol (CID 153393451) is 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol.

What is the SMILES notation for 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol?

The canonical SMILES for 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol is CO.Cc1cc(-c2c(OCCN(C)c3cccc(C(C)(C)C=O)n3)nc(N)nc2-c2ccc(F)cc2)cc(C(C)F)n1.

What is the InChIKey of 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol?

The InChIKey is VOTBGIYCHGNVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2.CH4O/c1-18-15-21(16-23(34-18)19(2)31)26-27(20-9-11-22(32)12-10-20)36-29(33)37-28(26)40-14-13-38(5)25-8-6-7-24(35-25)30(3,4)17-39;1-2/h6-12,15-17,19H,13-14H2,1-5H3,(H2,33,36,37);2H,1H3.

What are the key properties of 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol?

2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol has a molecular weight of 578.66 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[2-amino-5-[2-(1-fluoroethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-2-pyridinyl]-2-methylpropanal;methanol is sourced from PubChem (CID 153393451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).