(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

C23H27FN4O4S — CID 129256753

IUPAC(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
SMILESCc1cc(N=S(C)(=O)C(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@@H]3O)c12
InChIInChI=1S/C23H27FN4O4S/c1-13(2)33(4,30)28-16-7-14(3)22-18(9-16)25-12-26-23(22)27-17-6-5-15(24)8-20(17)32-21-11-31-10-19(21)29/h5-9,12-13,19,21,29H,10-11H2,1-4H3,(H,25,26,27)/t19-,21-,33?/m0/s1
InChIKeySWHNNBPUEZMEES-HJPRVXPJSA-N
MW474.56 g/mol
LogP4.10
Rot. Bonds6

About (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

(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 (PubChem CID 129256753) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129256753
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Name(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
SMILESCc1cc(N=S(C)(=O)C(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@@H]3O)c12
InChIInChI=1S/C23H27FN4O4S/c1-13(2)33(4,30)28-16-7-14(3)22-18(9-16)25-12-26-23(22)27-17-6-5-15(24)8-20(17)32-21-11-31-10-19(21)29/h5-9,12-13,19,21,29H,10-11H2,1-4H3,(H,25,26,27)/t19-,21-,33?/m0/s1
InChIKeySWHNNBPUEZMEES-HJPRVXPJSA-N
XLogP4.10
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(3S,4S)-4-[5-fluoro-2-[[7-[[(4-hydroxycyclohexyl)-methyl-oxo-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256762
(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,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256779
(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
CID 118145786
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[4-(2-methoxyethoxy)oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 144854910
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
(3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile
CID 90140568
(3S,4R)-4-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]oxolan-3-ol;methane
CID 159132881
7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 90140698
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine
CID 90140714

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(N=S(C)(=O)C(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COC[C@@H]3O)c12.
What is the InChIKey of (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?
The InChIKey is SWHNNBPUEZMEES-HJPRVXPJSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-13(2)33(4,30)28-16-7-14(3)22-18(9-16)25-12-26-23(22)27-17-6-5-15(24)8-20(17)32-21-11-31-10-19(21)29/h5-9,12-13,19,21,29H,10-11H2,1-4H3,(H,25,26,27)/t19-,21-,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129256753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).