5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C32H32ClF6N9O6 — CID 89420715

About 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89420715) has the molecular formula C32H32ClF6N9O6 and a molecular weight of 788.11 g/mol. Its IUPAC name is 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 89420715
• Molecular Formula: C32H32ClF6N9O6
• Molecular Weight: 788.11 g/mol
• Exact Mass: 787.21
• IUPAC Name: 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOc1c(C(C)n2nc(-c3ccn(C)n3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30ClN9O2.2C2HF3O2/c1-7-40-25-18(12-19(29)15(2)22(25)17-8-9-21(31-13-17)28(39)36(4)5)16(3)38-27-23(26(30)32-14-33-27)24(35-38)20-10-11-37(6)34-20;2*3-2(4,5)1(6)7/h8-14,16H,7H2,1-6H3,(H2,30,32,33);2*(H,6,7)
• InChIKey: VGXIIWNCXKWUHU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 204.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.11
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 89420715) is 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCOc1c(C(C)n2nc(-c3ccn(C)n3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VGXIIWNCXKWUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN9O2.2C2HF3O2/c1-7-40-25-18(12-19(29)15(2)22(25)17-8-9-21(31-13-17)28(39)36(4)5)16(3)38-27-23(26(30)32-14-33-27)24(35-38)20-10-11-37(6)34-20;2*3-2(4,5)1(6)7/h8-14,16H,7H2,1-6H3,(H2,30,32,33);2*(H,6,7).

What are the key properties of 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 788.11 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[4-amino-3-(1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89420715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).