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

C29H30ClF6N7O6 — CID 89420707

About 5-[3-[1-(4-amino-3-methylpyrazolo[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-methylpyrazolo[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 89420707) has the molecular formula C29H30ClF6N7O6 and a molecular weight of 722.04 g/mol. Its IUPAC name is 5-[3-[1-(4-amino-3-methylpyrazolo[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-methylpyrazolo[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: 89420707
• Molecular Formula: C29H30ClF6N7O6
• Molecular Weight: 722.04 g/mol
• Exact Mass: 721.19
• IUPAC Name: 5-[3-[1-(4-amino-3-methylpyrazolo[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(C)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/C25H28ClN7O2.2C2HF3O2/c1-7-35-22-17(15(4)33-24-21(14(3)31-33)23(27)29-12-30-24)10-18(26)13(2)20(22)16-8-9-19(28-11-16)25(34)32(5)6;2*3-2(4,5)1(6)7/h8-12,15H,7H2,1-6H3,(H2,27,29,30);2*(H,6,7)
• InChIKey: AAAFOWLNHPEWFZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 186.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.04
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-amino-3-methylpyrazolo[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-methylpyrazolo[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 89420707) is 5-[3-[1-(4-amino-3-methylpyrazolo[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-methylpyrazolo[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-methylpyrazolo[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(C)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-methylpyrazolo[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 AAAFOWLNHPEWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2.2C2HF3O2/c1-7-35-22-17(15(4)33-24-21(14(3)31-33)23(27)29-12-30-24)10-18(26)13(2)20(22)16-8-9-19(28-11-16)25(34)32(5)6;2*3-2(4,5)1(6)7/h8-12,15H,7H2,1-6H3,(H2,27,29,30);2*(H,6,7).

What are the key properties of 5-[3-[1-(4-amino-3-methylpyrazolo[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-methylpyrazolo[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 722.04 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(4-amino-3-methylpyrazolo[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 89420707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).