5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H34FN5O2 — CID 67035307

About 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67035307) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 67035307
• Molecular Formula: C27H34FN5O2
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.27
• IUPAC Name: 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC1(C)CCC(COc2cccc(-c3cn(C4CC(CN5CC(F)C5)C4)c4ncnc(N)c34)c2)O1
• InChI: InChI=1S/C27H34FN5O2/c1-27(2)7-6-22(35-27)15-34-21-5-3-4-18(10-21)23-14-33(26-24(23)25(29)30-16-31-26)20-8-17(9-20)11-32-12-19(28)13-32/h3-5,10,14,16-17,19-20,22H,6-9,11-13,15H2,1-2H3,(H2,29,30,31)
• InChIKey: KSKRIENIBVQJPT-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67035307) is 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)CCC(COc2cccc(-c3cn(C4CC(CN5CC(F)C5)C4)c4ncnc(N)c34)c2)O1.

What is the InChIKey of 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is KSKRIENIBVQJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-27(2)7-6-22(35-27)15-34-21-5-3-4-18(10-21)23-14-33(26-24(23)25(29)30-16-31-26)20-8-17(9-20)11-32-12-19(28)13-32/h3-5,10,14,16-17,19-20,22H,6-9,11-13,15H2,1-2H3,(H2,29,30,31).

What are the key properties of 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine?

5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 479.60 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-7-[3-[(3-fluoroazetidin-1-yl)methyl]cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67035307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).