2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide

C28H29ClN6O4 — CID 11663970

About 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide

2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 11663970) has the molecular formula C28H29ClN6O4 and a molecular weight of 549.03 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 11663970
• Molecular Formula: C28H29ClN6O4
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.19
• IUPAC Name: 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: O=C(COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)NCCN1CCOCC1
• InChI: InChI=1S/C28H29ClN6O4/c29-22-16-20(7-8-24(22)38-17-21-4-1-2-9-30-21)34-28-27-23(32-19-33-28)5-3-6-25(27)39-18-26(36)31-10-11-35-12-14-37-15-13-35/h1-9,16,19H,10-15,17-18H2,(H,31,36)(H,32,33,34)
• InChIKey: DYLPBXAWTDEKGV-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide (CID 11663970) is 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide is O=C(COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)NCCN1CCOCC1.

What is the InChIKey of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is DYLPBXAWTDEKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O4/c29-22-16-20(7-8-24(22)38-17-21-4-1-2-9-30-21)34-28-27-23(32-19-33-28)5-3-6-25(27)39-18-26(36)31-10-11-35-12-14-37-15-13-35/h1-9,16,19H,10-15,17-18H2,(H,31,36)(H,32,33,34).

What are the key properties of 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide?

2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 549.03 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 11663970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).