N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

C26H27ClFN5O4 — CID 66936857

About N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 66936857) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
• PubChem CID: 66936857
• Molecular Formula: C26H27ClFN5O4
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.17
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
• SMILES: O=C(C=CCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
• InChI: InChI=1S/C26H27ClFN5O4/c27-20-12-17(3-4-21(20)28)31-26-19-13-23(32-25(34)2-1-6-33-7-10-35-11-8-33)24(14-22(19)29-16-30-26)37-18-5-9-36-15-18/h1-4,12-14,16,18H,5-11,15H2,(H,32,34)(H,29,30,31)/t18-/m0/s1
• InChIKey: LGXPDIWJFIHFPL-SFHVURJKSA-N
• XLogP: 4.16
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide (CID 66936857) is N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide is O=C(C=CCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?

The InChIKey is LGXPDIWJFIHFPL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c27-20-12-17(3-4-21(20)28)31-26-19-13-23(32-25(34)2-1-6-33-7-10-35-11-8-33)24(14-22(19)29-16-30-26)37-18-5-9-36-15-18/h1-4,12-14,16,18H,5-11,15H2,(H,32,34)(H,29,30,31)/t18-/m0/s1.

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 527.98 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 66936857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).