1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone

C28H28ClN5O4 — CID 69457969

About 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone

1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 69457969) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
• PubChem CID: 69457969
• Molecular Formula: C28H28ClN5O4
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
• SMILES: Cc1cccc(COc2ccc(Nc3ncnc4cccc(OCC5CCCN5C(=O)CO)c34)cc2Cl)n1
• InChI: InChI=1S/C28H28ClN5O4/c1-18-5-2-6-20(32-18)15-37-24-11-10-19(13-22(24)29)33-28-27-23(30-17-31-28)8-3-9-25(27)38-16-21-7-4-12-34(21)26(36)14-35/h2-3,5-6,8-11,13,17,21,35H,4,7,12,14-16H2,1H3,(H,30,31,33)
• InChIKey: WCCQGLNOJNZQKU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone (CID 69457969) is 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone is Cc1cccc(COc2ccc(Nc3ncnc4cccc(OCC5CCCN5C(=O)CO)c34)cc2Cl)n1.

What is the InChIKey of 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?

The InChIKey is WCCQGLNOJNZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-18-5-2-6-20(32-18)15-37-24-11-10-19(13-22(24)29)33-28-27-23(30-17-31-28)8-3-9-25(27)38-16-21-7-4-12-34(21)26(36)14-35/h2-3,5-6,8-11,13,17,21,35H,4,7,12,14-16H2,1H3,(H,30,31,33).

What are the key properties of 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?

1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 534.02 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 69457969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).