2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H33N9O3 — CID 144926782

About 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 144926782) has the molecular formula C36H33N9O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 144926782
• Molecular Formula: C36H33N9O3
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.27
• IUPAC Name: 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCC(=O)N1CC(c2c(C#Cc3cccc4cc(C(C)NC(=O)c5c(N)nn6cccnc56)n(-c5ccccc5)c(=O)c34)cnn2C)C1
• InChI: InChI=1S/C36H33N9O3/c1-4-29(46)43-20-26(21-43)32-25(19-39-42(32)3)15-14-23-10-8-11-24-18-28(45(36(48)30(23)24)27-12-6-5-7-13-27)22(2)40-35(47)31-33(37)41-44-17-9-16-38-34(31)44/h5-13,16-19,22,26H,4,20-21H2,1-3H3,(H2,37,41)(H,40,47)
• InChIKey: AGAUOYIHINJBRA-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 145.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 144926782) is 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC(=O)N1CC(c2c(C#Cc3cccc4cc(C(C)NC(=O)c5c(N)nn6cccnc56)n(-c5ccccc5)c(=O)c34)cnn2C)C1.

What is the InChIKey of 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is AGAUOYIHINJBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N9O3/c1-4-29(46)43-20-26(21-43)32-25(19-39-42(32)3)15-14-23-10-8-11-24-18-28(45(36(48)30(23)24)27-12-6-5-7-13-27)22(2)40-35(47)31-33(37)41-44-17-9-16-38-34(31)44/h5-13,16-19,22,26H,4,20-21H2,1-3H3,(H2,37,41)(H,40,47).

What are the key properties of 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 639.72 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-[1-methyl-5-(1-propanoylazetidin-3-yl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 144926782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).