5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C26H28N6O4 — CID 123778057

About 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 123778057) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 123778057
• Molecular Formula: C26H28N6O4
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.22
• IUPAC Name: 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: COC1CN(C(O)c2cncc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)c2)C1
• InChI: InChI=1S/C26H28N6O4/c1-34-22-15-32(16-22)25(33)19-11-20(14-28-13-19)30-26-29-7-4-23(31-26)17-2-3-24(18(10-17)12-27)36-21-5-8-35-9-6-21/h2-4,7,10-11,13-14,21-22,25,33H,5-6,8-9,15-16H2,1H3,(H,29,30,31)
• InChIKey: ZRWWZSIPEYHELL-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 125.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 123778057) is 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COC1CN(C(O)c2cncc(Nc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)n3)c2)C1.

What is the InChIKey of 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is ZRWWZSIPEYHELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-34-22-15-32(16-22)25(33)19-11-20(14-28-13-19)30-26-29-7-4-23(31-26)17-2-3-24(18(10-17)12-27)36-21-5-8-35-9-6-21/h2-4,7,10-11,13-14,21-22,25,33H,5-6,8-9,15-16H2,1H3,(H,29,30,31).

What are the key properties of 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 488.55 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[5-[hydroxy-(3-methoxyazetidin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 123778057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).