5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide

C22H22N4O4 — CID 24944934

IUPAC5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCC(=O)NO)cc23)c1
InChIInChI=1S/C22H22N4O4/c1-3-15-7-6-8-16(11-15)25-22-17-12-20(30-10-5-4-9-21(27)26-28)19(29-2)13-18(17)23-14-24-22/h1,6-8,11-14,28H,4-5,9-10H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyYTSHEQYHNLLMSR-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.42
Rot. Bonds9

About 5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide

5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide (PubChem CID 24944934) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
PubChem CID24944934
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCC(=O)NO)cc23)c1
InChIInChI=1S/C22H22N4O4/c1-3-15-7-6-8-16(11-15)25-22-17-12-20(30-10-5-4-9-21(27)26-28)19(29-2)13-18(17)23-14-24-22/h1,6-8,11-14,28H,4-5,9-10H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyYTSHEQYHNLLMSR-UHFFFAOYSA-N
XLogP3.42
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.42
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 5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide?
The IUPAC name of 5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide (CID 24944934) is 5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide.
What is the SMILES notation for 5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide?
The canonical SMILES for 5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCC(=O)NO)cc23)c1.
What is the InChIKey of 5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide?
The InChIKey is YTSHEQYHNLLMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-15-7-6-8-16(11-15)25-22-17-12-20(30-10-5-4-9-21(27)26-28)19(29-2)13-18(17)23-14-24-22/h1,6-8,11-14,28H,4-5,9-10H2,2H3,(H,26,27)(H,23,24,25).
What are the key properties of 5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide?
5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide has a molecular weight of 406.44 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide is sourced from PubChem (CID 24944934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).