5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C26H26ClF3N6O4 — CID 89420786

About 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 89420786) has the molecular formula C26H26ClF3N6O4 and a molecular weight of 578.98 g/mol. Its IUPAC name is 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 89420786
• Molecular Formula: C26H26ClF3N6O4
• Molecular Weight: 578.98 g/mol
• Exact Mass: 578.17
• IUPAC Name: 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1c(C(C)n2ccc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25ClN6O2.C2HF3O2/c1-13-18(25)10-17(14(2)31-9-8-16-22(26)28-12-29-23(16)31)21(33-5)20(13)15-6-7-19(27-11-15)24(32)30(3)4;3-2(4,5)1(6)7/h6-12,14H,1-5H3,(H2,26,28,29);(H,6,7)
• InChIKey: XDLYFZZKNBLZLG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.98
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 89420786) is 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1c(C(C)n2ccc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XDLYFZZKNBLZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2.C2HF3O2/c1-13-18(25)10-17(14(2)31-9-8-16-22(26)28-12-29-23(16)31)21(33-5)20(13)15-6-7-19(27-11-15)24(32)30(3)4;3-2(4,5)1(6)7/h6-12,14H,1-5H3,(H2,26,28,29);(H,6,7).

What are the key properties of 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.98 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89420786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).