2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde

C26H33N7O4 — CID 123231285

About 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde

2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde (PubChem CID 123231285) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde
• PubChem CID: 123231285
• Molecular Formula: C26H33N7O4
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.26
• IUPAC Name: 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde
• SMILES: Cc1cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C)n3)n2)cc(C)c1OC(C=O)N1CCOCC1
• InChI: InChI=1S/C26H33N7O4/c1-17-10-21(11-18(2)25(17)37-24(16-34)32-6-8-36-9-7-32)28-26-27-5-4-23(29-26)33-13-20(19(3)30-33)12-31-14-22(35)15-31/h4-5,10-11,13,16,22,24,35H,6-9,12,14-15H2,1-3H3,(H,27,28,29)
• InChIKey: XRJJWFBVIIUWAW-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 117.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde?

The IUPAC name of 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde (CID 123231285) is 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde.

What is the SMILES notation for 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde?

The canonical SMILES for 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde is Cc1cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C)n3)n2)cc(C)c1OC(C=O)N1CCOCC1.

What is the InChIKey of 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde?

The InChIKey is XRJJWFBVIIUWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-17-10-21(11-18(2)25(17)37-24(16-34)32-6-8-36-9-7-32)28-26-27-5-4-23(29-26)33-13-20(19(3)30-33)12-31-14-22(35)15-31/h4-5,10-11,13,16,22,24,35H,6-9,12,14-15H2,1-3H3,(H,27,28,29).

What are the key properties of 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde?

2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde has a molecular weight of 507.60 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde is sourced from PubChem (CID 123231285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).