(E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C30H30ClF2N5O4 — CID 168968454

About (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 168968454) has the molecular formula C30H30ClF2N5O4 and a molecular weight of 598.05 g/mol. Its IUPAC name is (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 168968454
• Molecular Formula: C30H30ClF2N5O4
• Molecular Weight: 598.05 g/mol
• Exact Mass: 597.20
• IUPAC Name: (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1cc2ncnc(Nc3cc(Cl)c(Oc4cccc(F)c4F)cc3C(C)(C)O)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C30H30ClF2N5O4/c1-30(2,40)18-13-25(42-24-9-6-8-20(32)28(24)33)19(31)14-22(18)37-29-17-12-23(36-27(39)10-7-11-38(3)4)26(41-5)15-21(17)34-16-35-29/h6-10,12-16,40H,11H2,1-5H3,(H,36,39)(H,34,35,37)/b10-7+
• InChIKey: NBHZWULZOHIREF-JXMROGBWSA-N
• XLogP: 6.39
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.05
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
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 (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 168968454) is (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is COc1cc2ncnc(Nc3cc(Cl)c(Oc4cccc(F)c4F)cc3C(C)(C)O)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is NBHZWULZOHIREF-JXMROGBWSA-N. The full InChI is InChI=1S/C30H30ClF2N5O4/c1-30(2,40)18-13-25(42-24-9-6-8-20(32)28(24)33)19(31)14-22(18)37-29-17-12-23(36-27(39)10-7-11-38(3)4)26(41-5)15-21(17)34-16-35-29/h6-10,12-16,40H,11H2,1-5H3,(H,36,39)(H,34,35,37)/b10-7+.

What are the key properties of (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 598.05 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[5-chloro-4-(2,3-difluorophenoxy)-2-(2-hydroxypropan-2-yl)anilino]-7-methoxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 168968454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).