1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone

C28H28ClN5O5 — CID 90864155

About 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone (PubChem CID 90864155) has the molecular formula C28H28ClN5O5 and a molecular weight of 550.02 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 90864155
• Molecular Formula: C28H28ClN5O5
• Molecular Weight: 550.02 g/mol
• Exact Mass: 549.18
• IUPAC Name: 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone
• SMILES: COc1ccc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)nc(OC3CCN(C(=O)CO)CC3)nc2c1
• InChI: InChI=1S/C28H28ClN5O5/c1-37-21-6-7-22-24(15-21)32-28(39-20-9-12-34(13-10-20)26(36)16-35)33-27(22)31-18-5-8-25(23(29)14-18)38-17-19-4-2-3-11-30-19/h2-8,11,14-15,20,35H,9-10,12-13,16-17H2,1H3,(H,31,32,33)
• InChIKey: AJAWNPZEHAJOBS-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 118.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.02
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone (CID 90864155) is 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone is COc1ccc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)nc(OC3CCN(C(=O)CO)CC3)nc2c1.

What is the InChIKey of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone?

The InChIKey is AJAWNPZEHAJOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5/c1-37-21-6-7-22-24(15-21)32-28(39-20-9-12-34(13-10-20)26(36)16-35)33-27(22)31-18-5-8-25(23(29)14-18)38-17-19-4-2-3-11-30-19/h2-8,11,14-15,20,35H,9-10,12-13,16-17H2,1H3,(H,31,32,33).

What are the key properties of 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone?

1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone has a molecular weight of 550.02 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90864155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).