N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine

C26H29FN4O5S — CID 139397305

IUPACN-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine
SMILESCOc1c(N=S2CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@@H]4C(OC)COC43)c2c1C
InChIInChI=1S/C26H29FN4O5S/c1-14-22-17(10-18(23(14)33-3)31-37-7-4-8-37)28-13-29-26(22)30-16-6-5-15(27)9-19(16)36-21-12-35-24-20(32-2)11-34-25(21)24/h5-6,9-10,13,20-21,24-25H,4,7-8,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,24-,25?/m1/s1
InChIKeyLVQLBUWUVFSRPS-LCTYFBFGSA-N
MW528.61 g/mol
LogP4.23
Rot. Bonds7

About N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine

N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine (PubChem CID 139397305) has the molecular formula C26H29FN4O5S and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine
PubChem CID139397305
Molecular FormulaC26H29FN4O5S
Molecular Weight528.61 g/mol
Exact Mass528.18
IUPAC NameN-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine
SMILESCOc1c(N=S2CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@@H]4C(OC)COC43)c2c1C
InChIInChI=1S/C26H29FN4O5S/c1-14-22-17(10-18(23(14)33-3)31-37-7-4-8-37)28-13-29-26(22)30-16-6-5-15(27)9-19(16)36-21-12-35-24-20(32-2)11-34-25(21)24/h5-6,9-10,13,20-21,24-25H,4,7-8,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,24-,25?/m1/s1
InChIKeyLVQLBUWUVFSRPS-LCTYFBFGSA-N
XLogP4.23
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(1,4-oxathian-4-ylideneamino)quinazolin-4-amine
CID 139397097
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
N-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-(thiolan-1-ylideneamino)quinazolin-4-amine
CID 139397210
N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 139397217
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
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-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-6-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 118508850
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-[[(3aR,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-7-[(3-methoxythietan-1-ylidene)amino]-5-methylquinazolin-4-amine
CID 129116590
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
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine?
The IUPAC name of N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine (CID 139397305) is N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine.
What is the SMILES notation for N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine?
The canonical SMILES for N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine is COc1c(N=S2CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CO[C@@H]4C(OC)COC43)c2c1C.
What is the InChIKey of N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine?
The InChIKey is LVQLBUWUVFSRPS-LCTYFBFGSA-N. The full InChI is InChI=1S/C26H29FN4O5S/c1-14-22-17(10-18(23(14)33-3)31-37-7-4-8-37)28-13-29-26(22)30-16-6-5-15(27)9-19(16)36-21-12-35-24-20(32-2)11-34-25(21)24/h5-6,9-10,13,20-21,24-25H,4,7-8,11-12H2,1-3H3,(H,28,29,30)/t20?,21-,24-,25?/m1/s1.
What are the key properties of N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine?
N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine has a molecular weight of 528.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methyl-7-(thietan-1-ylideneamino)quinazolin-4-amine is sourced from PubChem (CID 139397305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).