2-amino-N-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H33N9O4 — CID 118401732

About 2-amino-N-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118401732) has the molecular formula C36H33N9O4 and a molecular weight of 655.72 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118401732
• Molecular Formula: C36H33N9O4
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.27
• IUPAC Name: 2-amino-N-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(O)C(=O)N1CC(c2c(C#Cc3cccc4cc([C@@H](C)NC(=O)c5c(N)nn6cccnc56)n(-c5ccccc5)c(=O)c34)cnn2C)C1
• InChI: InChI=1S/C36H33N9O4/c1-21(40-34(47)30-32(37)41-44-16-8-15-38-33(30)44)28-17-24-10-7-9-23(29(24)36(49)45(28)27-11-5-4-6-12-27)13-14-25-18-39-42(3)31(25)26-19-43(20-26)35(48)22(2)46/h4-12,15-18,21-22,26,46H,19-20H2,1-3H3,(H2,37,41)(H,40,47)/t21-,22?/m1/s1
• InChIKey: VRLAPJRNJJZGJF-ZMFCMNQTSA-N
• XLogP: 2.55
• TPSA: 165.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118401732) is 2-amino-N-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-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-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

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

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

The InChIKey is VRLAPJRNJJZGJF-ZMFCMNQTSA-N. The full InChI is InChI=1S/C36H33N9O4/c1-21(40-34(47)30-32(37)41-44-16-8-15-38-33(30)44)28-17-24-10-7-9-23(29(24)36(49)45(28)27-11-5-4-6-12-27)13-14-25-18-39-42(3)31(25)26-19-43(20-26)35(48)22(2)46/h4-12,15-18,21-22,26,46H,19-20H2,1-3H3,(H2,37,41)(H,40,47)/t21-,22?/m1/s1.

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

2-amino-N-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 655.72 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[8-[2-[5-[1-(2-hydroxypropanoyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118401732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).