6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C24H27ClF3N5O5 — CID 137292391

About 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 137292391) has the molecular formula C24H27ClF3N5O5 and a molecular weight of 557.96 g/mol. Its IUPAC name is 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 137292391
• Molecular Formula: C24H27ClF3N5O5
• Molecular Weight: 557.96 g/mol
• Exact Mass: 557.17
• IUPAC Name: 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(OC2CN(C(C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)ccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26ClN5O3.C2HF3O2/c1-13-9-16(3-4-19(13)23)31-17-11-27(12-17)14(2)20-25-21-18(22(29)26-20)10-24-28(21)15-5-7-30-8-6-15;3-2(4,5)1(6)7/h3-4,9-10,14-15,17H,5-8,11-12H2,1-2H3,(H,25,26,29);(H,6,7)
• InChIKey: JULKVOJOJMTNMJ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 122.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.96
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 137292391) is 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is Cc1cc(OC2CN(C(C)c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)ccc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is JULKVOJOJMTNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3.C2HF3O2/c1-13-9-16(3-4-19(13)23)31-17-11-27(12-17)14(2)20-25-21-18(22(29)26-20)10-24-28(21)15-5-7-30-8-6-15;3-2(4,5)1(6)7/h3-4,9-10,14-15,17H,5-8,11-12H2,1-2H3,(H,25,26,29);(H,6,7).

What are the key properties of 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 557.96 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[3-(4-chloro-3-methylphenoxy)azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137292391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).