7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine

C20H21FN4O2S — CID 129117178

IUPAC7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
SMILESCc1cc(N=S(C)C)cc2ncnc(Nc3ccc(F)cc3OC3COC3)c12
InChIInChI=1S/C20H21FN4O2S/c1-12-6-14(25-28(2)3)8-17-19(12)20(23-11-22-17)24-16-5-4-13(21)7-18(16)27-15-9-26-10-15/h4-8,11,15H,9-10H2,1-3H3,(H,22,23,24)
InChIKeyRTHUDNNBIOFRLR-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.29
Rot. Bonds5

About 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine

7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine (PubChem CID 129117178) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
PubChem CID129117178
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
SMILESCc1cc(N=S(C)C)cc2ncnc(Nc3ccc(F)cc3OC3COC3)c12
InChIInChI=1S/C20H21FN4O2S/c1-12-6-14(25-28(2)3)8-17-19(12)20(23-11-22-17)24-16-5-4-13(21)7-18(16)27-15-9-26-10-15/h4-8,11,15H,9-10H2,1-3H3,(H,22,23,24)
InChIKeyRTHUDNNBIOFRLR-UHFFFAOYSA-N
XLogP4.29
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine with MolForge

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Related Compounds

N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 90140698
N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane
CID 144854884
(6R)-6-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 129116256
tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate
CID 90140552
7-[(dimethyl-λ4-sulfanylidene)amino]-5-methyl-N-[2-[(3R)-oxolan-3-yl]oxythiophen-3-yl]quinazolin-4-amine
CID 144622976
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
N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde
CID 144764594
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256753
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625

Frequently Asked Questions

What is the IUPAC name of 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine?
The IUPAC name of 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine (CID 129117178) is 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine.
What is the SMILES notation for 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine?
The canonical SMILES for 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine is Cc1cc(N=S(C)C)cc2ncnc(Nc3ccc(F)cc3OC3COC3)c12.
What is the InChIKey of 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine?
The InChIKey is RTHUDNNBIOFRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-12-6-14(25-28(2)3)8-17-19(12)20(23-11-22-17)24-16-5-4-13(21)7-18(16)27-15-9-26-10-15/h4-8,11,15H,9-10H2,1-3H3,(H,22,23,24).
What are the key properties of 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine?
7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine has a molecular weight of 400.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine is sourced from PubChem (CID 129117178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).