3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one

C21H21FN4O4S — CID 123946237

IUPAC3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one
SMILESC=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCOC3=O)ncnc2c1
InChIInChI=1S/C21H21FN4O4S/c1-12-8-14(26-31(2,3)28)10-16-19(12)20(24-11-23-16)25-15-5-4-13(22)9-18(15)30-17-6-7-29-21(17)27/h4-5,8-11,17H,2,6-7H2,1,3H3,(H,26,28)(H,23,24,25)
InChIKeyVYLDNYPMPUYTFH-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.19
Rot. Bonds6

About 3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one

3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one (PubChem CID 123946237) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one
PubChem CID123946237
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one
SMILESC=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCOC3=O)ncnc2c1
InChIInChI=1S/C21H21FN4O4S/c1-12-8-14(26-31(2,3)28)10-16-19(12)20(24-11-23-16)25-15-5-4-13(22)9-18(15)30-17-6-7-29-21(17)27/h4-5,8-11,17H,2,6-7H2,1,3H3,(H,26,28)(H,23,24,25)
InChIKeyVYLDNYPMPUYTFH-UHFFFAOYSA-N
XLogP3.19
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]oxolan-2-one
CID 129117380
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
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-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123585051
5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol
CID 123276195
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
7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine
CID 123438691
1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile
CID 123745838
(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
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
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
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 3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one?
The IUPAC name of 3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one (CID 123946237) is 3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one?
The canonical SMILES for 3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one is C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCOC3=O)ncnc2c1.
What is the InChIKey of 3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one?
The InChIKey is VYLDNYPMPUYTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-12-8-14(26-31(2,3)28)10-16-19(12)20(24-11-23-16)25-15-5-4-13(22)9-18(15)30-17-6-7-29-21(17)27/h4-5,8-11,17H,2,6-7H2,1,3H3,(H,26,28)(H,23,24,25).
What are the key properties of 3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one?
3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one has a molecular weight of 444.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one is sourced from PubChem (CID 123946237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).