(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

C22H22F2N4O4S — CID 129116256

IUPAC(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
SMILESCS(C)=Nc1cc(F)c2c(Nc3ccc(F)cc3O[C@@H]3COC4C(O)COC43)ncnc2c1
InChIInChI=1S/C22H22F2N4O4S/c1-33(2)28-12-6-13(24)19-15(7-12)25-10-26-22(19)27-14-4-3-11(23)5-17(14)32-18-9-31-20-16(29)8-30-21(18)20/h3-7,10,16,18,20-21,29H,8-9H2,1-2H3,(H,25,26,27)/t16?,18-,20?,21?/m1/s1
InChIKeyJHGHARFZFVJYDV-XBWKUFBFSA-N
MW476.51 g/mol
LogP3.25
Rot. Bonds5

About (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

(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 (PubChem CID 129116256) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129116256
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name(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
SMILESCS(C)=Nc1cc(F)c2c(Nc3ccc(F)cc3O[C@@H]3COC4C(O)COC43)ncnc2c1
InChIInChI=1S/C22H22F2N4O4S/c1-33(2)28-12-6-13(24)19-15(7-12)25-10-26-22(19)27-14-4-3-11(23)5-17(14)32-18-9-31-20-16(29)8-30-21(18)20/h3-7,10,16,18,20-21,29H,8-9H2,1-2H3,(H,25,26,27)/t16?,18-,20?,21?/m1/s1
InChIKeyJHGHARFZFVJYDV-XBWKUFBFSA-N
XLogP3.25
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
CID 129117178
N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140570
(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
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-[(3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxy]-4-fluorophenyl]-5,7-dimethylquinazolin-4-amine
CID 123197780
N-[2-[[(3R,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 129117125
4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine
CID 144956164
(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
N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140538
(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-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 144854915
7-[[(3R,3aS,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2,4-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 66838602

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(C)=Nc1cc(F)c2c(Nc3ccc(F)cc3O[C@@H]3COC4C(O)COC43)ncnc2c1.
What is the InChIKey of (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?
The InChIKey is JHGHARFZFVJYDV-XBWKUFBFSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-33(2)28-12-6-13(24)19-15(7-12)25-10-26-22(19)27-14-4-3-11(23)5-17(14)32-18-9-31-20-16(29)8-30-21(18)20/h3-7,10,16,18,20-21,29H,8-9H2,1-2H3,(H,25,26,27)/t16?,18-,20?,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129116256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).