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

C25H23N7O2 — CID 123752585

About 2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123752585) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123752585
• Molecular Formula: C25H23N7O2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.19
• IUPAC Name: 2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cccc2cc(C(C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C25H23N7O2/c1-15(29-24(33)21-22(26)30-31-13-7-12-28-23(21)31)19-14-16-8-6-11-18(27-2)20(16)25(34)32(19)17-9-4-3-5-10-17/h3-15,27H,1-2H3,(H2,26,30)(H,29,33)
• InChIKey: LOTIMJLDARHYPM-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 119.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123752585) is 2-amino-N-[1-[8-(methylamino)-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-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cccc2cc(C(C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.

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

The InChIKey is LOTIMJLDARHYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-15(29-24(33)21-22(26)30-31-13-7-12-28-23(21)31)19-14-16-8-6-11-18(27-2)20(16)25(34)32(19)17-9-4-3-5-10-17/h3-15,27H,1-2H3,(H2,26,30)(H,29,33).

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

2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123752585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).