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

C25H24ClN5O4 — CID 11454712

IUPACN-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide
SMILESCN(CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)CO
InChIInChI=1S/C25H24ClN5O4/c1-31(23(33)14-32)11-12-34-22-7-4-6-20-24(22)25(29-16-28-20)30-17-8-9-21(19(26)13-17)35-15-18-5-2-3-10-27-18/h2-10,13,16,32H,11-12,14-15H2,1H3,(H,28,29,30)
InChIKeyXNMHWKJRXNZELF-UHFFFAOYSA-N
MW493.95 g/mol
LogP3.83
Rot. Bonds10

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

N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide (PubChem CID 11454712) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide
PubChem CID11454712
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC NameN-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide
SMILESCN(CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)CO
InChIInChI=1S/C25H24ClN5O4/c1-31(23(33)14-32)11-12-34-22-7-4-6-20-24(22)25(29-16-28-20)30-17-8-9-21(19(26)13-17)35-15-18-5-2-3-10-27-18/h2-10,13,16,32H,11-12,14-15H2,1H3,(H,28,29,30)
InChIKeyXNMHWKJRXNZELF-UHFFFAOYSA-N
XLogP3.83
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide?
The IUPAC name of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide (CID 11454712) is N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide.
What is the SMILES notation for N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide?
The canonical SMILES for N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide is CN(CCOc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)CO.
What is the InChIKey of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide?
The InChIKey is XNMHWKJRXNZELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-31(23(33)14-32)11-12-34-22-7-4-6-20-24(22)25(29-16-28-20)30-17-8-9-21(19(26)13-17)35-15-18-5-2-3-10-27-18/h2-10,13,16,32H,11-12,14-15H2,1H3,(H,28,29,30).
What are the key properties of N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide?
N-[2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxyethyl]-2-hydroxy-N-methylacetamide has a molecular weight of 493.95 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 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-hydroxy-N-methylacetamide is sourced from PubChem (CID 11454712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).