7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine

C22H19BrF3N3O4 — CID 70801506

IUPAC7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3cc(Br)cc(C(F)(F)F)c3)ncnc2cc1O[C@@H]1COC2CCOC21
InChIInChI=1S/C22H19BrF3N3O4/c1-30-17-7-14-15(8-18(17)33-19-9-32-16-2-3-31-20(16)19)27-10-28-21(14)29-13-5-11(22(24,25)26)4-12(23)6-13/h4-8,10,16,19-20H,2-3,9H2,1H3,(H,27,28,29)/t16?,19-,20?/m1/s1
InChIKeyAJUHOTOMABHDAI-NQKNOSNGSA-N
MW526.31 g/mol
LogP5.10
Rot. Bonds5

About 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine

7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine (PubChem CID 70801506) has the molecular formula C22H19BrF3N3O4 and a molecular weight of 526.31 g/mol. Its IUPAC name is 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine
PubChem CID70801506
Molecular FormulaC22H19BrF3N3O4
Molecular Weight526.31 g/mol
Exact Mass525.05
IUPAC Name7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(Nc3cc(Br)cc(C(F)(F)F)c3)ncnc2cc1O[C@@H]1COC2CCOC21
InChIInChI=1S/C22H19BrF3N3O4/c1-30-17-7-14-15(8-18(17)33-19-9-32-16-2-3-31-20(16)19)27-10-28-21(14)29-13-5-11(22(24,25)26)4-12(23)6-13/h4-8,10,16,19-20H,2-3,9H2,1H3,(H,27,28,29)/t16?,19-,20?/m1/s1
InChIKeyAJUHOTOMABHDAI-NQKNOSNGSA-N
XLogP5.10
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.31
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine with MolForge

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Related Compounds

N-[3-bromo-5-(trifluoromethyl)phenyl]-7-[[(3R,6R)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-methoxyquinazolin-4-amine
CID 162557854
7-[[(6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[4-fluoro-3-methyl-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-6-methoxyquinazolin-4-amine
CID 162558478
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[2-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine
CID 58616995
7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-(4-bromo-3-chloroanilino)quinazolin-6-ol
CID 70795175
7-[[(3S,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838506
7-[[(3R,6R)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 71085597
(3S,3aR,6aR)-6-[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 126652403
7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-(2,4-dichloroanilino)quinazolin-6-ol
CID 70795228
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 58617026
7-[[(3R,3aS,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2-bromo-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 66838574
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]-6-methoxyquinazolin-4-amine
CID 58617041
7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol
CID 70801633

Frequently Asked Questions

What is the IUPAC name of 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine?
The IUPAC name of 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine (CID 70801506) is 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine.
What is the SMILES notation for 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine?
The canonical SMILES for 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine is COc1cc2c(Nc3cc(Br)cc(C(F)(F)F)c3)ncnc2cc1O[C@@H]1COC2CCOC21.
What is the InChIKey of 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine?
The InChIKey is AJUHOTOMABHDAI-NQKNOSNGSA-N. The full InChI is InChI=1S/C22H19BrF3N3O4/c1-30-17-7-14-15(8-18(17)33-19-9-32-16-2-3-31-20(16)19)27-10-28-21(14)29-13-5-11(22(24,25)26)4-12(23)6-13/h4-8,10,16,19-20H,2-3,9H2,1H3,(H,27,28,29)/t16?,19-,20?/m1/s1.
What are the key properties of 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine?
7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine has a molecular weight of 526.31 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-[3-bromo-5-(trifluoromethyl)phenyl]-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 70801506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).