1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone

C24H27ClFN5O4 — CID 142960219

About 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone

1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone (PubChem CID 142960219) has the molecular formula C24H27ClFN5O4 and a molecular weight of 503.96 g/mol. Its IUPAC name is 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone
• PubChem CID: 142960219
• Molecular Formula: C24H27ClFN5O4
• Molecular Weight: 503.96 g/mol
• Exact Mass: 503.17
• IUPAC Name: 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone
• SMILES: COc1cc(OC[C@@H]2CCCN2C(=O)CNCCO)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1
• InChI: InChI=1S/C24H27ClFN5O4/c1-34-17-10-20-23(24(29-14-28-20)30-15-4-5-19(26)18(25)9-15)21(11-17)35-13-16-3-2-7-31(16)22(33)12-27-6-8-32/h4-5,9-11,14,16,27,32H,2-3,6-8,12-13H2,1H3,(H,28,29,30)/t16-/m0/s1
• InChIKey: BQMIDFQBTGUTQR-INIZCTEOSA-N
• XLogP: 3.13
• TPSA: 108.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.96
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone?

The IUPAC name of 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone (CID 142960219) is 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone.

What is the SMILES notation for 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone?

The canonical SMILES for 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone is COc1cc(OC[C@@H]2CCCN2C(=O)CNCCO)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1.

What is the InChIKey of 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone?

The InChIKey is BQMIDFQBTGUTQR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27ClFN5O4/c1-34-17-10-20-23(24(29-14-28-20)30-15-4-5-19(26)18(25)9-15)21(11-17)35-13-16-3-2-7-31(16)22(33)12-27-6-8-32/h4-5,9-11,14,16,27,32H,2-3,6-8,12-13H2,1H3,(H,28,29,30)/t16-/m0/s1.

What are the key properties of 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone?

1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone has a molecular weight of 503.96 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone is sourced from PubChem (CID 142960219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).