2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol

C26H34N6O2 — CID 58513659

About 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol

2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol (PubChem CID 58513659) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol
• PubChem CID: 58513659
• Molecular Formula: C26H34N6O2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.27
• IUPAC Name: 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol
• SMILES: Cc1cn(-c2nc(Nc3cc(C)c(OCCO)c(C)c3)ncc2C)cc1CN1CC2CC1CN2
• InChI: InChI=1S/C26H34N6O2/c1-16-7-21(8-17(2)24(16)34-6-5-33)29-26-28-10-18(3)25(30-26)32-12-19(4)20(14-32)13-31-15-22-9-23(31)11-27-22/h7-8,10,12,14,22-23,27,33H,5-6,9,11,13,15H2,1-4H3,(H,28,29,30)
• InChIKey: IKZWJESQHFUJKA-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 87.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol?

The IUPAC name of 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol (CID 58513659) is 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol.

What is the SMILES notation for 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol?

The canonical SMILES for 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol is Cc1cn(-c2nc(Nc3cc(C)c(OCCO)c(C)c3)ncc2C)cc1CN1CC2CC1CN2.

What is the InChIKey of 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol?

The InChIKey is IKZWJESQHFUJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-16-7-21(8-17(2)24(16)34-6-5-33)29-26-28-10-18(3)25(30-26)32-12-19(4)20(14-32)13-31-15-22-9-23(31)11-27-22/h7-8,10,12,14,22-23,27,33H,5-6,9,11,13,15H2,1-4H3,(H,28,29,30).

What are the key properties of 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol?

2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol has a molecular weight of 462.60 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-4-methylpyrrol-1-yl]-5-methylpyrimidin-2-yl]amino]-2,6-dimethylphenoxy]ethanol is sourced from PubChem (CID 58513659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).