2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H28N8O2 — CID 123524663

About 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123524663) has the molecular formula C31H28N8O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123524663
• Molecular Formula: C31H28N8O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.23
• IUPAC Name: 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccnc2c(C(=O)NC(C)c3cc4cccc(C=Cc5ccn(C)n5)c4c(=O)n3-c3ccccc3)c(N)nn12
• InChI: InChI=1S/C31H28N8O2/c1-19-14-16-33-29-27(28(32)36-39(19)29)30(40)34-20(2)25-18-22-9-7-8-21(12-13-23-15-17-37(3)35-23)26(22)31(41)38(25)24-10-5-4-6-11-24/h4-18,20H,1-3H3,(H2,32,36)(H,34,40)
• InChIKey: IBSBXJDECXDCCF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 125.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123524663) is 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccnc2c(C(=O)NC(C)c3cc4cccc(C=Cc5ccn(C)n5)c4c(=O)n3-c3ccccc3)c(N)nn12.

What is the InChIKey of 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IBSBXJDECXDCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O2/c1-19-14-16-33-29-27(28(32)36-39(19)29)30(40)34-20(2)25-18-22-9-7-8-21(12-13-23-15-17-37(3)35-23)26(22)31(41)38(25)24-10-5-4-6-11-24/h4-18,20H,1-3H3,(H2,32,36)(H,34,40).

What are the key properties of 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123524663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).