7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine

C26H17F3N8O — CID 25134027

About 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine

7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine (PubChem CID 25134027) has the molecular formula C26H17F3N8O and a molecular weight of 514.47 g/mol. Its IUPAC name is 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine.

Molecular Properties

• Compound Name: 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine
• PubChem CID: 25134027
• Molecular Formula: C26H17F3N8O
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.15
• IUPAC Name: 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine
• SMILES: Cc1cc(Oc2ncccc2-c2ncnc3[nH]ncc23)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2c1
• InChI: InChI=1S/C26H17F3N8O/c1-14-9-18-16(6-8-30-23(18)36-21-5-4-15(11-32-21)26(27,28)29)20(10-14)38-25-17(3-2-7-31-25)22-19-12-35-37-24(19)34-13-33-22/h2-13H,1H3,(H,30,32,36)(H,33,34,35,37)
• InChIKey: GTYYSNPSEFILFS-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine?

The IUPAC name of 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine (CID 25134027) is 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine.

What is the SMILES notation for 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine?

The canonical SMILES for 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine is Cc1cc(Oc2ncccc2-c2ncnc3[nH]ncc23)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2c1.

What is the InChIKey of 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine?

The InChIKey is GTYYSNPSEFILFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N8O/c1-14-9-18-16(6-8-30-23(18)36-21-5-4-15(11-32-21)26(27,28)29)20(10-14)38-25-17(3-2-7-31-25)22-19-12-35-37-24(19)34-13-33-22/h2-13H,1H3,(H,30,32,36)(H,33,34,35,37).

What are the key properties of 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine?

7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine has a molecular weight of 514.47 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-5-[[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]oxy]-N-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine is sourced from PubChem (CID 25134027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).