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

C26H25ClF3N7O4 — CID 89420788

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

2-[[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-2-carbonyl]amino]ethyl 2,2,2-trifluoroacetate (PubChem CID 89420788) has the molecular formula C26H25ClF3N7O4 and a molecular weight of 591.98 g/mol. Its IUPAC name is 2-[[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-2-carbonyl]amino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-2-carbonyl]amino]ethyl 2,2,2-trifluoroacetate
• PubChem CID: 89420788
• Molecular Formula: C26H25ClF3N7O4
• Molecular Weight: 591.98 g/mol
• Exact Mass: 591.16
• IUPAC Name: 2-[[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-2-carbonyl]amino]ethyl 2,2,2-trifluoroacetate
• SMILES: COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)NCCOC(=O)C(F)(F)F)nc1
• InChI: InChI=1S/C26H25ClF3N7O4/c1-12-17(27)9-16(14(3)37-23-20(13(2)36-37)22(31)34-11-35-23)21(40-4)19(12)15-5-6-18(33-10-15)24(38)32-7-8-41-25(39)26(28,29)30/h5-6,9-11,14H,7-8H2,1-4H3,(H,32,38)(H2,31,34,35)
• InChIKey: DLBRDZHBFLFJKX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 147.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.98
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-2-carbonyl]amino]ethyl 2,2,2-trifluoroacetate (CID 89420788) is 2-[[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-2-carbonyl]amino]ethyl 2,2,2-trifluoroacetate.

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

The canonical SMILES for 2-[[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-2-carbonyl]amino]ethyl 2,2,2-trifluoroacetate is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)NCCOC(=O)C(F)(F)F)nc1.

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

The InChIKey is DLBRDZHBFLFJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N7O4/c1-12-17(27)9-16(14(3)37-23-20(13(2)36-37)22(31)34-11-35-23)21(40-4)19(12)15-5-6-18(33-10-15)24(38)32-7-8-41-25(39)26(28,29)30/h5-6,9-11,14H,7-8H2,1-4H3,(H,32,38)(H2,31,34,35).

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

2-[[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-2-carbonyl]amino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 591.98 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyridine-2-carbonyl]amino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 89420788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).