5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one

C28H30N6O2 — CID 144927021

About 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one

5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one (PubChem CID 144927021) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one
• PubChem CID: 144927021
• Molecular Formula: C28H30N6O2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one
• SMILES: CNC(C)c1nc2cccc(C#Cc3cnn(C)c3C3CN(CCO)C3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H30N6O2/c1-19(29-2)27-31-24-11-7-8-20(25(24)28(36)34(27)23-9-5-4-6-10-23)12-13-21-16-30-32(3)26(21)22-17-33(18-22)14-15-35/h4-11,16,19,22,29,35H,14-15,17-18H2,1-3H3
• InChIKey: RFGQGSUMBYGJRF-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 88.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one?

The IUPAC name of 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one (CID 144927021) is 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one.

What is the SMILES notation for 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one?

The canonical SMILES for 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one is CNC(C)c1nc2cccc(C#Cc3cnn(C)c3C3CN(CCO)C3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one?

The InChIKey is RFGQGSUMBYGJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-19(29-2)27-31-24-11-7-8-20(25(24)28(36)34(27)23-9-5-4-6-10-23)12-13-21-16-30-32(3)26(21)22-17-33(18-22)14-15-35/h4-11,16,19,22,29,35H,14-15,17-18H2,1-3H3.

What are the key properties of 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one?

5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one has a molecular weight of 482.59 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[1-(2-hydroxyethyl)azetidin-3-yl]-1-methylpyrazol-4-yl]ethynyl]-2-[1-(methylamino)ethyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 144927021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).