(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide

C26H28FN5O2 — CID 90207283

About (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide

(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide (PubChem CID 90207283) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide
• PubChem CID: 90207283
• Molecular Formula: C26H28FN5O2
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.22
• IUPAC Name: (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide
• SMILES: CCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1NC(=O)/C=C/CN1CC2CC2C1
• InChI: InChI=1S/C26H28FN5O2/c1-3-34-24-12-22-20(26(29-15-28-22)30-19-6-7-21(27)16(2)9-19)11-23(24)31-25(33)5-4-8-32-13-17-10-18(17)14-32/h4-7,9,11-12,15,17-18H,3,8,10,13-14H2,1-2H3,(H,31,33)(H,28,29,30)/b5-4+
• InChIKey: CUCAZAKYXBEZAL-SNAWJCMRSA-N
• XLogP: 4.67
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide (CID 90207283) is (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide is CCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1NC(=O)/C=C/CN1CC2CC2C1.

What is the InChIKey of (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide?

The InChIKey is CUCAZAKYXBEZAL-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-3-34-24-12-22-20(26(29-15-28-22)30-19-6-7-21(27)16(2)9-19)11-23(24)31-25(33)5-4-8-32-13-17-10-18(17)14-32/h4-7,9,11-12,15,17-18H,3,8,10,13-14H2,1-2H3,(H,31,33)(H,28,29,30)/b5-4+.

What are the key properties of (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide?

(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide has a molecular weight of 461.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[7-ethoxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 90207283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).