2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H31N7O2 — CID 123235401

About 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123235401) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123235401
• Molecular Formula: C31H31N7O2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C=CC3CCCCC3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H31N7O2/c1-20(34-30(39)26-27(32)36-37-19-9-18-33-29(26)37)28-35-24-15-8-12-22(17-16-21-10-4-2-5-11-21)25(24)31(40)38(28)23-13-6-3-7-14-23/h3,6-9,12-21H,2,4-5,10-11H2,1H3,(H2,32,36)(H,34,39)
• InChIKey: ZFLFLJZSQJWHNG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 120.20 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	533.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123235401) is 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C=CC3CCCCC3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZFLFLJZSQJWHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-20(34-30(39)26-27(32)36-37-19-9-18-33-29(26)37)28-35-24-15-8-12-22(17-16-21-10-4-2-5-11-21)25(24)31(40)38(28)23-13-6-3-7-14-23/h3,6-9,12-21H,2,4-5,10-11H2,1H3,(H2,32,36)(H,34,39).

What are the key properties of 2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[1-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 533.64 g/mol, XLogP of 5.10, 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-[5-(2-cyclohexylethenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123235401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).