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

C31H25N9O3 — CID 118401744

About 2-amino-N-[1-[8-[2-[1-(2-aminoacetyl)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-(2-aminoacetyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118401744) has the molecular formula C31H25N9O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-[1-(2-aminoacetyl)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-(2-aminoacetyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118401744
• Molecular Formula: C31H25N9O3
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.21
• IUPAC Name: 2-amino-N-[1-[8-[2-[1-(2-aminoacetyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C(=O)CN)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H25N9O3/c1-19(36-30(42)27-28(33)37-38-14-6-13-34-29(27)38)24-15-22-8-5-7-21(12-11-20-17-35-39(18-20)25(41)16-32)26(22)31(43)40(24)23-9-3-2-4-10-23/h2-10,13-15,17-19H,16,32H2,1H3,(H2,33,37)(H,36,42)
• InChIKey: MLIZLPJCFNUSDP-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 168.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	2.30
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-[1-[8-[2-[1-(2-aminoacetyl)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-(2-aminoacetyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118401744) is 2-amino-N-[1-[8-[2-[1-(2-aminoacetyl)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-(2-aminoacetyl)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-(2-aminoacetyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C(=O)CN)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is MLIZLPJCFNUSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N9O3/c1-19(36-30(42)27-28(33)37-38-14-6-13-34-29(27)38)24-15-22-8-5-7-21(12-11-20-17-35-39(18-20)25(41)16-32)26(22)31(43)40(24)23-9-3-2-4-10-23/h2-10,13-15,17-19H,16,32H2,1H3,(H2,33,37)(H,36,42).

What are the key properties of 2-amino-N-[1-[8-[2-[1-(2-aminoacetyl)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-(2-aminoacetyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 571.60 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-[1-(2-aminoacetyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118401744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).