2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C26H31ClF6N6O6 — CID 89420813

About 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89420813) has the molecular formula C26H31ClF6N6O6 and a molecular weight of 673.01 g/mol. Its IUPAC name is 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 89420813
• Molecular Formula: C26H31ClF6N6O6
• Molecular Weight: 673.01 g/mol
• Exact Mass: 672.19
• IUPAC Name: 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(CCO)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29ClN6O2.2C2HF3O2/c1-5-31-20-16(8-17(23)12(2)18(20)15-9-28(10-15)6-7-30)14(4)29-22-19(13(3)27-29)21(24)25-11-26-22;2*3-2(4,5)1(6)7/h8,11,14-15,30H,5-7,9-10H2,1-4H3,(H2,24,25,26);2*(H,6,7)
• InChIKey: MKOXYVAVLJHKGN-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 176.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.01
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 89420813) is 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(CCO)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MKOXYVAVLJHKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2.2C2HF3O2/c1-5-31-20-16(8-17(23)12(2)18(20)15-9-28(10-15)6-7-30)14(4)29-22-19(13(3)27-29)21(24)25-11-26-22;2*3-2(4,5)1(6)7/h8,11,14-15,30H,5-7,9-10H2,1-4H3,(H2,24,25,26);2*(H,6,7).

What are the key properties of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?

2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 673.01 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89420813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).