N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

C37H44FN7O — CID 22174972

About N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide

N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide (PubChem CID 22174972) has the molecular formula C37H44FN7O and a molecular weight of 621.81 g/mol. Its IUPAC name is N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
• PubChem CID: 22174972
• Molecular Formula: C37H44FN7O
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.36
• IUPAC Name: N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide
• SMILES: CC1CN(/C(=N\C2CC3CC(C2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(F)cc4)c(-c4cccnc4)nc3c2)CCN1
• InChI: InChI=1S/C37H44FN7O/c1-23-22-44(17-15-40-23)36(43-32-19-27-18-31(24(32)2)37(27,3)4)41-29-11-12-30-33(20-29)42-34(26-6-5-14-39-21-26)45(35(30)46)16-13-25-7-9-28(38)10-8-25/h5-12,14,20-21,23-24,27,31-32,40H,13,15-19,22H2,1-4H3,(H,41,43)
• InChIKey: PNKMVLGYPIVWCL-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

The IUPAC name of N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide (CID 22174972) is N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide.

What is the SMILES notation for N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

The canonical SMILES for N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide is CC1CN(/C(=N\C2CC3CC(C2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(F)cc4)c(-c4cccnc4)nc3c2)CCN1.

What is the InChIKey of N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

The InChIKey is PNKMVLGYPIVWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN7O/c1-23-22-44(17-15-40-23)36(43-32-19-27-18-31(24(32)2)37(27,3)4)41-29-11-12-30-33(20-29)42-34(26-6-5-14-39-21-26)45(35(30)46)16-13-25-7-9-28(38)10-8-25/h5-12,14,20-21,23-24,27,31-32,40H,13,15-19,22H2,1-4H3,(H,41,43).

What are the key properties of N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide?

N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide has a molecular weight of 621.81 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(4-fluorophenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)piperazine-1-carboximidamide is sourced from PubChem (CID 22174972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).