(6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one

C27H27ClFN5O5 — CID 87204183

About (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one

(6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one (PubChem CID 87204183) has the molecular formula C27H27ClFN5O5 and a molecular weight of 555.99 g/mol. Its IUPAC name is (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one.

Molecular Properties

• Compound Name: (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one
• PubChem CID: 87204183
• Molecular Formula: C27H27ClFN5O5
• Molecular Weight: 555.99 g/mol
• Exact Mass: 555.17
• IUPAC Name: (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one
• SMILES: C[C@@H]1CN(C(=O)/C=C/CNc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CC(=O)O1
• InChI: InChI=1S/C27H27ClFN5O5/c1-16-12-34(13-26(36)38-16)25(35)3-2-7-30-23-10-19-22(11-24(23)39-18-6-8-37-14-18)31-15-32-27(19)33-17-4-5-21(29)20(28)9-17/h2-5,9-11,15-16,18,30H,6-8,12-14H2,1H3,(H,31,32,33)/b3-2+/t16-,18+/m1/s1
• InChIKey: GCFHOOREZPAXGF-FFFWVMEBSA-N
• XLogP: 4.08
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.99
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one?

The IUPAC name of (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one (CID 87204183) is (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one.

What is the SMILES notation for (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one?

The canonical SMILES for (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one is C[C@@H]1CN(C(=O)/C=C/CNc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CC(=O)O1.

What is the InChIKey of (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one?

The InChIKey is GCFHOOREZPAXGF-FFFWVMEBSA-N. The full InChI is InChI=1S/C27H27ClFN5O5/c1-16-12-34(13-26(36)38-16)25(35)3-2-7-30-23-10-19-22(11-24(23)39-18-6-8-37-14-18)31-15-32-27(19)33-17-4-5-21(29)20(28)9-17/h2-5,9-11,15-16,18,30H,6-8,12-14H2,1H3,(H,31,32,33)/b3-2+/t16-,18+/m1/s1.

What are the key properties of (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one?

(6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one has a molecular weight of 555.99 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]amino]but-2-enoyl]-6-methylmorpholin-2-one is sourced from PubChem (CID 87204183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).