6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide

C21H22ClFN4O3S — CID 24944764

IUPAC6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1SCCCCCC(=O)NO
InChIInChI=1S/C21H22ClFN4O3S/c1-30-18-11-17-14(10-19(18)31-8-4-2-3-5-20(28)27-29)21(25-12-24-17)26-13-6-7-16(23)15(22)9-13/h6-7,9-12,29H,2-5,8H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyWGWXJZWGAQYOSV-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.33
Rot. Bonds10

About 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide

6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide (PubChem CID 24944764) has the molecular formula C21H22ClFN4O3S and a molecular weight of 464.95 g/mol. Its IUPAC name is 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide
PubChem CID24944764
Molecular FormulaC21H22ClFN4O3S
Molecular Weight464.95 g/mol
Exact Mass464.11
IUPAC Name6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1SCCCCCC(=O)NO
InChIInChI=1S/C21H22ClFN4O3S/c1-30-18-11-17-14(10-19(18)31-8-4-2-3-5-20(28)27-29)21(25-12-24-17)26-13-6-7-16(23)15(22)9-13/h6-7,9-12,29H,2-5,8H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyWGWXJZWGAQYOSV-UHFFFAOYSA-N
XLogP5.33
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.33
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'}

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Related Compounds

4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
CID 143645931
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 24945114
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
5-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one
CID 58172604
4-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxybutanamide
CID 122195526

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide?
The IUPAC name of 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide (CID 24944764) is 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide.
What is the SMILES notation for 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide?
The canonical SMILES for 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1SCCCCCC(=O)NO.
What is the InChIKey of 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide?
The InChIKey is WGWXJZWGAQYOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3S/c1-30-18-11-17-14(10-19(18)31-8-4-2-3-5-20(28)27-29)21(25-12-24-17)26-13-6-7-16(23)15(22)9-13/h6-7,9-12,29H,2-5,8H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide?
6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide has a molecular weight of 464.95 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide is sourced from PubChem (CID 24944764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).