(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide

C32H33ClFN5O4 — CID 167226641

About (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide (PubChem CID 167226641) has the molecular formula C32H33ClFN5O4 and a molecular weight of 606.10 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide
• PubChem CID: 167226641
• Molecular Formula: C32H33ClFN5O4
• Molecular Weight: 606.10 g/mol
• Exact Mass: 605.22
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide
• SMILES: COCCN1CCCC1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1OC
• InChI: InChI=1S/C32H33ClFN5O4/c1-41-16-15-39-14-4-7-24(39)9-13-29(40)38-27-11-10-26-30(31(27)42-2)32(36-20-35-26)37-23-8-12-28(25(33)18-23)43-19-21-5-3-6-22(34)17-21/h3,5-6,8-13,17-18,20,24H,4,7,14-16,19H2,1-2H3,(H,38,40)(H,35,36,37)/b13-9+
• InChIKey: XHUITBIBIFSQLO-UKTHLTGXSA-N
• XLogP: 6.36
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.10
LogP ≤ 5	6.36
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 (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide (CID 167226641) is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide is COCCN1CCCC1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1OC.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide?

The InChIKey is XHUITBIBIFSQLO-UKTHLTGXSA-N. The full InChI is InChI=1S/C32H33ClFN5O4/c1-41-16-15-39-14-4-7-24(39)9-13-29(40)38-27-11-10-26-30(31(27)42-2)32(36-20-35-26)37-23-8-12-28(25(33)18-23)43-19-21-5-3-6-22(34)17-21/h3,5-6,8-13,17-18,20,24H,4,7,14-16,19H2,1-2H3,(H,38,40)(H,35,36,37)/b13-9+.

What are the key properties of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide?

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide has a molecular weight of 606.10 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methoxyquinazolin-6-yl]-3-[1-(2-methoxyethyl)pyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 167226641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).