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

C25H27FN4O4S — CID 129116590

IUPACN-[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
SMILESCOC1CS(=Nc2cc(C)c3c(Nc4ccc(F)cc4O[C@@H]4CO[C@@H]5CCOC54)ncnc3c2)C1
InChIInChI=1S/C25H27FN4O4S/c1-14-7-16(30-35-11-17(12-35)31-2)9-19-23(14)25(28-13-27-19)29-18-4-3-15(26)8-21(18)34-22-10-33-20-5-6-32-24(20)22/h3-4,7-9,13,17,20,22,24H,5-6,10-12H2,1-2H3,(H,27,28,29)/t17?,20-,22-,24?,35?/m1/s1
InChIKeyJGDUEANJSGOYEN-BJFSSZKLSA-N
MW498.58 g/mol
LogP4.22
Rot. Bonds6

About 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

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 (PubChem CID 129116590) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID129116590
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC NameN-[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
SMILESCOC1CS(=Nc2cc(C)c3c(Nc4ccc(F)cc4O[C@@H]4CO[C@@H]5CCOC54)ncnc3c2)C1
InChIInChI=1S/C25H27FN4O4S/c1-14-7-16(30-35-11-17(12-35)31-2)9-19-23(14)25(28-13-27-19)29-18-4-3-15(26)8-21(18)34-22-10-33-20-5-6-32-24(20)22/h3-4,7-9,13,17,20,22,24H,5-6,10-12H2,1-2H3,(H,27,28,29)/t17?,20-,22-,24?,35?/m1/s1
InChIKeyJGDUEANJSGOYEN-BJFSSZKLSA-N
XLogP4.22
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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
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,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 75201808
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
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
(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
N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
CID 118145744
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CS(=Nc2cc(C)c3c(Nc4ccc(F)cc4O[C@@H]4CO[C@@H]5CCOC54)ncnc3c2)C1.
What is the InChIKey of 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?
The InChIKey is JGDUEANJSGOYEN-BJFSSZKLSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-14-7-16(30-35-11-17(12-35)31-2)9-19-23(14)25(28-13-27-19)29-18-4-3-15(26)8-21(18)34-22-10-33-20-5-6-32-24(20)22/h3-4,7-9,13,17,20,22,24H,5-6,10-12H2,1-2H3,(H,27,28,29)/t17?,20-,22-,24?,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 498.58 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129116590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).