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

C23H23F4N3O4 — CID 162558478

IUPAC7-[[(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
SMILESCOc1cc2c(NC3=CC(C)(C(F)(F)F)C(F)C=C3)ncnc2cc1O[C@@H]1COC2CCO[C@H]21
InChIInChI=1S/C23H23F4N3O4/c1-22(23(25,26)27)9-12(3-4-19(22)24)30-21-13-7-16(31-2)17(8-14(13)28-11-29-21)34-18-10-33-15-5-6-32-20(15)18/h3-4,7-9,11,15,18-20H,5-6,10H2,1-2H3,(H,28,29,30)/t15?,18-,19?,20-,22?/m1/s1
InChIKeyNSEFMTVZKVGZMF-DHFPTZSFSA-N
MW481.45 g/mol
LogP4.35
Rot. Bonds5

About 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

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 (PubChem CID 162558478) has the molecular formula C23H23F4N3O4 and a molecular weight of 481.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(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
PubChem CID162558478
Molecular FormulaC23H23F4N3O4
Molecular Weight481.45 g/mol
Exact Mass481.16
IUPAC Name7-[[(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
SMILESCOc1cc2c(NC3=CC(C)(C(F)(F)F)C(F)C=C3)ncnc2cc1O[C@@H]1COC2CCO[C@H]21
InChIInChI=1S/C23H23F4N3O4/c1-22(23(25,26)27)9-12(3-4-19(22)24)30-21-13-7-16(31-2)17(8-14(13)28-11-29-21)34-18-10-33-15-5-6-32-20(15)18/h3-4,7-9,11,15,18-20H,5-6,10H2,1-2H3,(H,28,29,30)/t15?,18-,19?,20-,22?/m1/s1
InChIKeyNSEFMTVZKVGZMF-DHFPTZSFSA-N
XLogP4.35
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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-[[(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-[[(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-[[(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(NC3=CC(C)(C(F)(F)F)C(F)C=C3)ncnc2cc1O[C@@H]1COC2CCO[C@H]21.
What is the InChIKey of 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?
The InChIKey is NSEFMTVZKVGZMF-DHFPTZSFSA-N. The full InChI is InChI=1S/C23H23F4N3O4/c1-22(23(25,26)27)9-12(3-4-19(22)24)30-21-13-7-16(31-2)17(8-14(13)28-11-29-21)34-18-10-33-15-5-6-32-20(15)18/h3-4,7-9,11,15,18-20H,5-6,10H2,1-2H3,(H,28,29,30)/t15?,18-,19?,20-,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162558478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).