6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide

C23H24N4O4 — CID 24944935

IUPAC6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC(=O)NO)cc23)c1
InChIInChI=1S/C23H24N4O4/c1-3-16-8-7-9-17(12-16)26-23-18-13-21(20(30-2)14-19(18)24-15-25-23)31-11-6-4-5-10-22(28)27-29/h1,7-9,12-15,29H,4-6,10-11H2,2H3,(H,27,28)(H,24,25,26)
InChIKeyXFDYLGGJRSOHKI-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.81
Rot. Bonds10

About 6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide

6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide (PubChem CID 24944935) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide
PubChem CID24944935
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC(=O)NO)cc23)c1
InChIInChI=1S/C23H24N4O4/c1-3-16-8-7-9-17(12-16)26-23-18-13-21(20(30-2)14-19(18)24-15-25-23)31-11-6-4-5-10-22(28)27-29/h1,7-9,12-15,29H,4-6,10-11H2,2H3,(H,27,28)(H,24,25,26)
InChIKeyXFDYLGGJRSOHKI-UHFFFAOYSA-N
XLogP3.81
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide?
The IUPAC name of 6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide (CID 24944935) is 6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide.
What is the SMILES notation for 6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide?
The canonical SMILES for 6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC(=O)NO)cc23)c1.
What is the InChIKey of 6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide?
The InChIKey is XFDYLGGJRSOHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-3-16-8-7-9-17(12-16)26-23-18-13-21(20(30-2)14-19(18)24-15-25-23)31-11-6-4-5-10-22(28)27-29/h1,7-9,12-15,29H,4-6,10-11H2,2H3,(H,27,28)(H,24,25,26).
What are the key properties of 6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide?
6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide has a molecular weight of 420.47 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide is sourced from PubChem (CID 24944935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).