2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H26N8O3 — CID 118002689

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

2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002689) has the molecular formula C29H26N8O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118002689
• Molecular Formula: C29H26N8O3
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.21
• IUPAC Name: 2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(OCc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H26N8O3/c1-18(33-28(38)25-26(30)34-36-13-7-12-31-27(25)36)22-14-20-8-6-11-23(40-17-19-15-32-35(2)16-19)24(20)29(39)37(22)21-9-4-3-5-10-21/h3-16,18H,17H2,1-2H3,(H2,30,34)(H,33,38)/t18-/m0/s1
• InChIKey: NJNBIJBJVOTCJL-SFHVURJKSA-N
• XLogP: 3.42
• TPSA: 134.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002689) is 2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(OCc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

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

The InChIKey is NJNBIJBJVOTCJL-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26N8O3/c1-18(33-28(38)25-26(30)34-36-13-7-12-31-27(25)36)22-14-20-8-6-11-23(40-17-19-15-32-35(2)16-19)24(20)29(39)37(22)21-9-4-3-5-10-21/h3-16,18H,17H2,1-2H3,(H2,30,34)(H,33,38)/t18-/m0/s1.

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

2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[8-[(1-methylpyrazol-4-yl)methoxy]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).