N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide

C28H31ClFN5O3 — CID 54522610

About N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide (PubChem CID 54522610) has the molecular formula C28H31ClFN5O3 and a molecular weight of 540.04 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide
• PubChem CID: 54522610
• Molecular Formula: C28H31ClFN5O3
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide
• SMILES: CC1COCC(C)N1CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCC1
• InChI: InChI=1S/C28H31ClFN5O3/c1-17-14-37-15-18(2)35(17)10-4-7-27(36)34-25-12-21-24(13-26(25)38-20-5-3-6-20)31-16-32-28(21)33-19-8-9-23(30)22(29)11-19/h4,7-9,11-13,16-18,20H,3,5-6,10,14-15H2,1-2H3,(H,34,36)(H,31,32,33)
• InChIKey: YQWYUSCPTFVWTK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide (CID 54522610) is N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide is CC1COCC(C)N1CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide?

The InChIKey is YQWYUSCPTFVWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O3/c1-17-14-37-15-18(2)35(17)10-4-7-27(36)34-25-12-21-24(13-26(25)38-20-5-3-6-20)31-16-32-28(21)33-19-8-9-23(30)22(29)11-19/h4,7-9,11-13,16-18,20H,3,5-6,10,14-15H2,1-2H3,(H,34,36)(H,31,32,33).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide has a molecular weight of 540.04 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-(3,5-dimethylmorpholin-4-yl)but-2-enamide is sourced from PubChem (CID 54522610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).