2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H26IN7O2 — CID 147578541

About 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 147578541) has the molecular formula C33H26IN7O2 and a molecular weight of 679.52 g/mol. Its IUPAC name is 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 147578541
• Molecular Formula: C33H26IN7O2
• Molecular Weight: 679.52 g/mol
• Exact Mass: 679.12
• IUPAC Name: 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(I)c1ccn2nc(N)c(C(=O)NC(C)c3cc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)c2n1
• InChI: InChI=1S/C33H26IN7O2/c1-20(34)26-15-18-40-31(38-26)29(30(35)39-40)32(42)37-21(2)27-19-24-8-6-7-23(12-11-22-13-16-36-17-14-22)28(24)33(43)41(27)25-9-4-3-5-10-25/h3-10,13-21H,1-2H3,(H2,35,39)(H,37,42)
• InChIKey: FVYHRUOROCQMDR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 120.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 147578541) is 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(I)c1ccn2nc(N)c(C(=O)NC(C)c3cc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)c2n1.

What is the InChIKey of 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is FVYHRUOROCQMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26IN7O2/c1-20(34)26-15-18-40-31(38-26)29(30(35)39-40)32(42)37-21(2)27-19-24-8-6-7-23(12-11-22-13-16-36-17-14-22)28(24)33(43)41(27)25-9-4-3-5-10-25/h3-10,13-21H,1-2H3,(H2,35,39)(H,37,42).

What are the key properties of 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 679.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(1-iodoethyl)-N-[1-[1-oxo-2-phenyl-8-(2-pyridin-4-ylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 147578541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).