3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one

C31H27N7OS — CID 123656793

About 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one

3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one (PubChem CID 123656793) has the molecular formula C31H27N7OS and a molecular weight of 545.67 g/mol. Its IUPAC name is 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one
• PubChem CID: 123656793
• Molecular Formula: C31H27N7OS
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.20
• IUPAC Name: 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one
• SMILES: Cc1nc(C)c(C#Cc2cccc3cc(C(C)NCc4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)s1
• InChI: InChI=1S/C31H27N7OS/c1-19(34-18-25-29(32)36-37-16-8-15-33-30(25)37)26-17-23-10-7-9-22(13-14-27-20(2)35-21(3)40-27)28(23)31(39)38(26)24-11-5-4-6-12-24/h4-12,15-17,19,34H,18H2,1-3H3,(H2,32,36)
• InChIKey: YUMAVVQNRCRHAU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 103.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.94
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 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one (CID 123656793) is 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one is Cc1nc(C)c(C#Cc2cccc3cc(C(C)NCc4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)s1.

What is the InChIKey of 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one?

The InChIKey is YUMAVVQNRCRHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7OS/c1-19(34-18-25-29(32)36-37-16-8-15-33-30(25)37)26-17-23-10-7-9-22(13-14-27-20(2)35-21(3)40-27)28(23)31(39)38(26)24-11-5-4-6-12-24/h4-12,15-17,19,34H,18H2,1-3H3,(H2,32,36).

What are the key properties of 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one?

3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one has a molecular weight of 545.67 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 123656793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).