1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine

C26H26FN5 — CID 156800695

About 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine

1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine (PubChem CID 156800695) has the molecular formula C26H26FN5 and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine.

Molecular Properties

• Compound Name: 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine
• PubChem CID: 156800695
• Molecular Formula: C26H26FN5
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.22
• IUPAC Name: 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine
• SMILES: [H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C#CC4(CC)CC4)cccc32)c2c(F)cccc21
• InChI: InChI=1S/C26H26FN5/c1-3-26(14-15-26)13-12-18-7-4-10-21-19(18)8-6-16-31(21)24-23-20(27)9-5-11-22(23)32(17(2)28)25(29)30-24/h4-5,7,9-11,28-29H,3,6,8,14-16H2,1-2H3/b28-17+,29-25+
• InChIKey: JATLPGIWBUSJHG-FICTWZRTSA-N
• XLogP: 5.13
• TPSA: 68.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine?

The IUPAC name of 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine (CID 156800695) is 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine.

What is the SMILES notation for 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine?

The canonical SMILES for 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine is [H]/N=C(\C)n1/c(=N/[H])nc(N2CCCc3c(C#CC4(CC)CC4)cccc32)c2c(F)cccc21.

What is the InChIKey of 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine?

The InChIKey is JATLPGIWBUSJHG-FICTWZRTSA-N. The full InChI is InChI=1S/C26H26FN5/c1-3-26(14-15-26)13-12-18-7-4-10-21-19(18)8-6-16-31(21)24-23-20(27)9-5-11-22(23)32(17(2)28)25(29)30-24/h4-5,7,9-11,28-29H,3,6,8,14-16H2,1-2H3/b28-17+,29-25+.

What are the key properties of 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine?

1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine has a molecular weight of 427.53 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethanimidoyl-4-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-5-fluoroquinazolin-2-imine is sourced from PubChem (CID 156800695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).