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

C22H18BrF4N3O4 — CID 162557854

IUPACN-[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
SMILESCOc1cc2c(Nc3cc(Br)cc(C(F)(F)F)c3)ncnc2cc1O[C@@H]1COC2C1OC[C@H]2F
InChIInChI=1S/C22H18BrF4N3O4/c1-31-16-5-13-15(6-17(16)34-18-8-33-19-14(24)7-32-20(18)19)28-9-29-21(13)30-12-3-10(22(25,26)27)2-11(23)4-12/h2-6,9,14,18-20H,7-8H2,1H3,(H,28,29,30)/t14-,18-,19?,20?/m1/s1
InChIKeyFSSHDIKQMARYSU-HPJZBDCMSA-N
MW544.30 g/mol
LogP5.05
Rot. Bonds5

About 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

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 (PubChem CID 162557854) has the molecular formula C22H18BrF4N3O4 and a molecular weight of 544.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162557854
Molecular FormulaC22H18BrF4N3O4
Molecular Weight544.30 g/mol
Exact Mass543.04
IUPAC NameN-[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
SMILESCOc1cc2c(Nc3cc(Br)cc(C(F)(F)F)c3)ncnc2cc1O[C@@H]1COC2C1OC[C@H]2F
InChIInChI=1S/C22H18BrF4N3O4/c1-31-16-5-13-15(6-17(16)34-18-8-33-19-14(24)7-32-20(18)19)28-9-29-21(13)30-12-3-10(22(25,26)27)2-11(23)4-12/h2-6,9,14,18-20H,7-8H2,1H3,(H,28,29,30)/t14-,18-,19?,20?/m1/s1
InChIKeyFSSHDIKQMARYSU-HPJZBDCMSA-N
XLogP5.05
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.30
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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-[[(3aS,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-amine
CID 58013797
7-[[(3R,6R,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 70946739
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
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2,3-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617000
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617011
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(Nc3cc(Br)cc(C(F)(F)F)c3)ncnc2cc1O[C@@H]1COC2C1OC[C@H]2F.
What is the InChIKey of 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?
The InChIKey is FSSHDIKQMARYSU-HPJZBDCMSA-N. The full InChI is InChI=1S/C22H18BrF4N3O4/c1-31-16-5-13-15(6-17(16)34-18-8-33-19-14(24)7-32-20(18)19)28-9-29-21(13)30-12-3-10(22(25,26)27)2-11(23)4-12/h2-6,9,14,18-20H,7-8H2,1H3,(H,28,29,30)/t14-,18-,19?,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 544.30 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162557854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).