(3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol

C25H22F2N4O4S — CID 129256779

IUPAC(3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
SMILESCS(=O)(=Nc1cc(F)c2c(Nc3ccc(F)cc3O[C@@H]3COC[C@@H]3O)ncnc2c1)c1ccccc1
InChIInChI=1S/C25H22F2N4O4S/c1-36(33,17-5-3-2-4-6-17)31-16-10-18(27)24-20(11-16)28-14-29-25(24)30-19-8-7-15(26)9-22(19)35-23-13-34-12-21(23)32/h2-11,14,21,23,32H,12-13H2,1H3,(H,28,29,30)/t21-,23+,36?/m0/s1
InChIKeyBXQPRIHRBLUKCS-XJYMZFCHSA-N
MW512.54 g/mol
LogP4.58
Rot. Bonds6

About (3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol

(3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol (PubChem CID 129256779) has the molecular formula C25H22F2N4O4S and a molecular weight of 512.54 g/mol. Its IUPAC name is (3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
PubChem CID129256779
Molecular FormulaC25H22F2N4O4S
Molecular Weight512.54 g/mol
Exact Mass512.13
IUPAC Name(3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
SMILESCS(=O)(=Nc1cc(F)c2c(Nc3ccc(F)cc3O[C@@H]3COC[C@@H]3O)ncnc2c1)c1ccccc1
InChIInChI=1S/C25H22F2N4O4S/c1-36(33,17-5-3-2-4-6-17)31-16-10-18(27)24-20(11-16)28-14-29-25(24)30-19-8-7-15(26)9-22(19)35-23-13-34-12-21(23)32/h2-11,14,21,23,32H,12-13H2,1H3,(H,28,29,30)/t21-,23+,36?/m0/s1
InChIKeyBXQPRIHRBLUKCS-XJYMZFCHSA-N
XLogP4.58
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-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-[[5-methyl-7-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256753
(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,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 144854915
(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
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[4-(2-methoxyethoxy)oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 144854910
(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
CID 118145786
N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine
CID 129116228
N-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluorophenyl]-5-methyl-7-[(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)amino]quinazolin-4-amine
CID 129116537
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methoxyquinazolin-4-amine
CID 90140639

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?
The IUPAC name of (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) is (3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol is CS(=O)(=Nc1cc(F)c2c(Nc3ccc(F)cc3O[C@@H]3COC[C@@H]3O)ncnc2c1)c1ccccc1.
What is the InChIKey of (3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?
The InChIKey is BXQPRIHRBLUKCS-XJYMZFCHSA-N. The full InChI is InChI=1S/C25H22F2N4O4S/c1-36(33,17-5-3-2-4-6-17)31-16-10-18(27)24-20(11-16)28-14-29-25(24)30-19-8-7-15(26)9-22(19)35-23-13-34-12-21(23)32/h2-11,14,21,23,32H,12-13H2,1H3,(H,28,29,30)/t21-,23+,36?/m0/s1.
What are the key properties of (3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?
(3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol has a molecular weight of 512.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol is sourced from PubChem (CID 129256779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).