4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol

C28H43N5O — CID 87198121

About 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol

4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol (PubChem CID 87198121) has the molecular formula C28H43N5O and a molecular weight of 465.69 g/mol. Its IUPAC name is 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol.

Molecular Properties

• Compound Name: 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol
• PubChem CID: 87198121
• Molecular Formula: C28H43N5O
• Molecular Weight: 465.69 g/mol
• Exact Mass: 465.35
• IUPAC Name: 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol
• SMILES: CC(C)(C)c1cc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C28H43N5O/c1-27(2,3)22-15-20(16-23(25(22)34)28(4,5)6)17-32-18-21(19-32)30-26-29-12-11-24(31-26)33-13-9-7-8-10-14-33/h11-12,15-16,21,34H,7-10,13-14,17-19H2,1-6H3,(H,29,30,31)
• InChIKey: PBWDITDDJQSDRY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol?

The IUPAC name of 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol (CID 87198121) is 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol.

What is the SMILES notation for 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol?

The canonical SMILES for 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)cc(C(C)(C)C)c1O.

What is the InChIKey of 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol?

The InChIKey is PBWDITDDJQSDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O/c1-27(2,3)22-15-20(16-23(25(22)34)28(4,5)6)17-32-18-21(19-32)30-26-29-12-11-24(31-26)33-13-9-7-8-10-14-33/h11-12,15-16,21,34H,7-10,13-14,17-19H2,1-6H3,(H,29,30,31).

What are the key properties of 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol?

4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol has a molecular weight of 465.69 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 87198121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).