[1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

C24H26ClF3N6O4 — CID 139327774

About [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

[1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 139327774) has the molecular formula C24H26ClF3N6O4 and a molecular weight of 554.96 g/mol. Its IUPAC name is [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 139327774
• Molecular Formula: C24H26ClF3N6O4
• Molecular Weight: 554.96 g/mol
• Exact Mass: 554.17
• IUPAC Name: [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(=O)C(C)OC(=O)C(F)(F)F)C1
• InChI: InChI=1S/C24H26ClF3N6O4/c1-10-16(25)6-15(12(3)34-21-18(11(2)32-34)20(29)30-9-31-21)19(37-5)17(10)14-7-33(8-14)22(35)13(4)38-23(36)24(26,27)28/h6,9,12-14H,7-8H2,1-5H3,(H2,29,30,31)
• InChIKey: LRIARYHSTWSLRM-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.96
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 139327774) is [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(=O)C(C)OC(=O)C(F)(F)F)C1.

What is the InChIKey of [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is LRIARYHSTWSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O4/c1-10-16(25)6-15(12(3)34-21-18(11(2)32-34)20(29)30-9-31-21)19(37-5)17(10)14-7-33(8-14)22(35)13(4)38-23(36)24(26,27)28/h6,9,12-14H,7-8H2,1-5H3,(H2,29,30,31).

What are the key properties of [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

[1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 554.96 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139327774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).