N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide

C27H29ClN6O3 — CID 11295369

About N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide

N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide (PubChem CID 11295369) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide
• PubChem CID: 11295369
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide
• SMILES: CN(C)CC(=O)N(C)CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
• InChI: InChI=1S/C27H29ClN6O3/c1-33(2)16-25(35)34(3)13-14-36-24-9-6-8-22-26(24)27(31-18-30-22)32-19-10-11-23(21(28)15-19)37-17-20-7-4-5-12-29-20/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,30,31,32)
• InChIKey: VFKPIZMTBJHQTN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide?

The IUPAC name of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide (CID 11295369) is N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide.

What is the SMILES notation for N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide?

The canonical SMILES for N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide is CN(C)CC(=O)N(C)CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.

What is the InChIKey of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide?

The InChIKey is VFKPIZMTBJHQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-33(2)16-25(35)34(3)13-14-36-24-9-6-8-22-26(24)27(31-18-30-22)32-19-10-11-23(21(28)15-19)37-17-20-7-4-5-12-29-20/h4-12,15,18H,13-14,16-17H2,1-3H3,(H,30,31,32).

What are the key properties of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide?

N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide has a molecular weight of 521.02 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-(dimethylamino)-N-methylacetamide is sourced from PubChem (CID 11295369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).