2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H28N8O — CID 121309227

About 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121309227) has the molecular formula C31H28N8O and a molecular weight of 528.62 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121309227
• Molecular Formula: C31H28N8O
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.24
• IUPAC Name: 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn(C)cc1/C=C/c1cccc2cc(C(C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)nc12
• InChI: InChI=1S/C31H28N8O/c1-19-24(18-38(3)36-19)14-13-22-11-7-12-23-17-25(28(35-27(22)23)21-9-5-4-6-10-21)20(2)34-31(40)26-29(32)37-39-16-8-15-33-30(26)39/h4-18,20H,1-3H3,(H2,32,37)(H,34,40)/b14-13+
• InChIKey: BKXWJLPCJFYCJU-BUHFOSPRSA-N
• XLogP: 5.23
• TPSA: 116.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121309227) is 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn(C)cc1/C=C/c1cccc2cc(C(C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)nc12.

What is the InChIKey of 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BKXWJLPCJFYCJU-BUHFOSPRSA-N. The full InChI is InChI=1S/C31H28N8O/c1-19-24(18-38(3)36-19)14-13-22-11-7-12-23-17-25(28(35-27(22)23)21-9-5-4-6-10-21)20(2)34-31(40)26-29(32)37-39-16-8-15-33-30(26)39/h4-18,20H,1-3H3,(H2,32,37)(H,34,40)/b14-13+.

What are the key properties of 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-2-phenylquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121309227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).