5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine

C30H24F3N9 — CID 155562403

About 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine

5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 155562403) has the molecular formula C30H24F3N9 and a molecular weight of 567.58 g/mol. Its IUPAC name is 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine.

Molecular Properties

• Compound Name: 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine
• PubChem CID: 155562403
• Molecular Formula: C30H24F3N9
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.21
• IUPAC Name: 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine
• SMILES: Cc1cn(-c2cc(Nc3nccc4c(C#Cc5nn(C(C)C)c6ncnc(N)c56)cccc34)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C30H24F3N9/c1-17(2)42-29-26(27(34)36-15-37-29)25(40-42)8-7-19-5-4-6-24-23(19)9-10-35-28(24)39-21-11-20(30(31,32)33)12-22(13-21)41-14-18(3)38-16-41/h4-6,9-17H,1-3H3,(H,35,39)(H2,34,36,37)
• InChIKey: NFIQFIOBFMDWIN-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 112.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine?

The IUPAC name of 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 155562403) is 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine.

What is the SMILES notation for 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine?

The canonical SMILES for 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine is Cc1cn(-c2cc(Nc3nccc4c(C#Cc5nn(C(C)C)c6ncnc(N)c56)cccc34)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine?

The InChIKey is NFIQFIOBFMDWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N9/c1-17(2)42-29-26(27(34)36-15-37-29)25(40-42)8-7-19-5-4-6-24-23(19)9-10-35-28(24)39-21-11-20(30(31,32)33)12-22(13-21)41-14-18(3)38-16-41/h4-6,9-17H,1-3H3,(H,35,39)(H2,34,36,37).

What are the key properties of 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine?

5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 567.58 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 155562403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).