5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol

C17H17FN4O2S — CID 123276195

IUPAC5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol
SMILESC=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3O)ncnc2c1
InChIInChI=1S/C17H17FN4O2S/c1-10-6-12(22-25(2,3)24)8-14-16(10)17(20-9-19-14)21-13-5-4-11(18)7-15(13)23/h4-9,23H,2H2,1,3H3,(H,22,24)(H,19,20,21)
InChIKeyOSEGNVLBFWJUGX-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.20
Rot. Bonds4

About 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol

5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol (PubChem CID 123276195) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol.

Molecular Properties

Compound Name5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol
PubChem CID123276195
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol
SMILESC=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3O)ncnc2c1
InChIInChI=1S/C17H17FN4O2S/c1-10-6-12(22-25(2,3)24)8-14-16(10)17(20-9-19-14)21-13-5-4-11(18)7-15(13)23/h4-9,23H,2H2,1,3H3,(H,22,24)(H,19,20,21)
InChIKeyOSEGNVLBFWJUGX-UHFFFAOYSA-N
XLogP3.20
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol with MolForge

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Related Compounds

4-N-[2-(3-ethenylcyclobutyl)oxy-4-fluorophenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123618376
4-N-[2-(1,3-dioxan-5-yloxy)-4-fluorophenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123770047
(2R)-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 123479589
4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123689510
3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one
CID 123946237
1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea
CID 123763617
1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile
CID 123745838
3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide
CID 123825645
4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123585051
4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 123757531
7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine
CID 123438691
5-ethoxy-4-N-[4-fluoro-2-[(3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]phenyl]-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123350873

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol?
The IUPAC name of 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol (CID 123276195) is 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol.
What is the SMILES notation for 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol?
The canonical SMILES for 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol is C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3O)ncnc2c1.
What is the InChIKey of 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol?
The InChIKey is OSEGNVLBFWJUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-10-6-12(22-25(2,3)24)8-14-16(10)17(20-9-19-14)21-13-5-4-11(18)7-15(13)23/h4-9,23H,2H2,1,3H3,(H,22,24)(H,19,20,21).
What are the key properties of 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol?
5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol has a molecular weight of 360.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol is sourced from PubChem (CID 123276195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).