(E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

C30H28F3N5O3 — CID 166086328

About (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide

(E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide (PubChem CID 166086328) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
• PubChem CID: 166086328
• Molecular Formula: C30H28F3N5O3
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.21
• IUPAC Name: (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
• SMILES: COc1cc2ncnc(Nc3cc(-c4ccc(F)cc4F)ccc3OC)c2cc1NC(=O)/C(F)=C\[C@H]1CCCN1C
• InChI: InChI=1S/C30H28F3N5O3/c1-38-10-4-5-19(38)13-23(33)30(39)37-26-14-21-24(15-28(26)41-3)34-16-35-29(21)36-25-11-17(6-9-27(25)40-2)20-8-7-18(31)12-22(20)32/h6-9,11-16,19H,4-5,10H2,1-3H3,(H,37,39)(H,34,35,36)/b23-13+/t19-/m1/s1
• InChIKey: KJJRKLFPIKGKML-QNDYCBLQSA-N
• XLogP: 6.22
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	6.22
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 (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide (CID 166086328) is (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide is COc1cc2ncnc(Nc3cc(-c4ccc(F)cc4F)ccc3OC)c2cc1NC(=O)/C(F)=C\[C@H]1CCCN1C.

What is the InChIKey of (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?

The InChIKey is KJJRKLFPIKGKML-QNDYCBLQSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-38-10-4-5-19(38)13-23(33)30(39)37-26-14-21-24(15-28(26)41-3)34-16-35-29(21)36-25-11-17(6-9-27(25)40-2)20-8-7-18(31)12-22(20)32/h6-9,11-16,19H,4-5,10H2,1-3H3,(H,37,39)(H,34,35,36)/b23-13+/t19-/m1/s1.

What are the key properties of (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide?

(E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide has a molecular weight of 563.58 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[5-(2,4-difluorophenyl)-2-methoxyanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 166086328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).