5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide

C26H26BrN5O5S — CID 164620921

IUPAC5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide
SMILESCOc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H26BrN5O5S/c1-36-23-15-22-21(26(30-16-29-22)32-19-7-5-17(27)6-8-19)14-24(23)37-13-3-2-4-25(33)31-18-9-11-20(12-10-18)38(28,34)35/h5-12,14-16H,2-4,13H2,1H3,(H,31,33)(H2,28,34,35)(H,29,30,32)
InChIKeyGSBRSIQDVICSIM-UHFFFAOYSA-N
MW600.50 g/mol
LogP4.98
Rot. Bonds11

About 5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide

5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide (PubChem CID 164620921) has the molecular formula C26H26BrN5O5S and a molecular weight of 600.50 g/mol. Its IUPAC name is 5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide.

Molecular Properties

Compound Name5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide
PubChem CID164620921
Molecular FormulaC26H26BrN5O5S
Molecular Weight600.50 g/mol
Exact Mass599.08
IUPAC Name5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide
SMILESCOc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H26BrN5O5S/c1-36-23-15-22-21(26(30-16-29-22)32-19-7-5-17(27)6-8-19)14-24(23)37-13-3-2-4-25(33)31-18-9-11-20(12-10-18)38(28,34)35/h5-12,14-16H,2-4,13H2,1H3,(H,31,33)(H2,28,34,35)(H,29,30,32)
InChIKeyGSBRSIQDVICSIM-UHFFFAOYSA-N
XLogP4.98
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.50
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide
CID 164622206
5-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527
4-[4-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]oxybenzenesulfonamide
CID 11584517
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 129010594
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
4-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxybutanamide
CID 122195526
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
ethyl N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]carbamate
CID 129010598

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide?
The IUPAC name of 5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide (CID 164620921) is 5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide.
What is the SMILES notation for 5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide?
The canonical SMILES for 5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide is COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide?
The InChIKey is GSBRSIQDVICSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O5S/c1-36-23-15-22-21(26(30-16-29-22)32-19-7-5-17(27)6-8-19)14-24(23)37-13-3-2-4-25(33)31-18-9-11-20(12-10-18)38(28,34)35/h5-12,14-16H,2-4,13H2,1H3,(H,31,33)(H2,28,34,35)(H,29,30,32).
What are the key properties of 5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide?
5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide has a molecular weight of 600.50 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromoanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-sulfamoylphenyl)pentanamide is sourced from PubChem (CID 164620921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).