(2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol

C22H22F5N3O6 — CID 140867591

IUPAC(2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol
SMILESCOc1cc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO
InChIInChI=1S/C22H22F5N3O6/c1-35-16-5-11-15(6-17(16)36-18(8-32)20(34)19(33)14(24)7-31)28-9-29-21(11)30-10-2-3-13(23)12(4-10)22(25,26)27/h2-6,9,14,18-20,31-34H,7-8H2,1H3,(H,28,29,30)/t14-,18-,19+,20+/m1/s1
InChIKeyOEPODWOVHNXEKY-FCDRMGDPSA-N
MW519.42 g/mol
LogP2.33
Rot. Bonds10

About (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol

(2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol (PubChem CID 140867591) has the molecular formula C22H22F5N3O6 and a molecular weight of 519.42 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol
PubChem CID140867591
Molecular FormulaC22H22F5N3O6
Molecular Weight519.42 g/mol
Exact Mass519.14
IUPAC Name(2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol
SMILESCOc1cc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO
InChIInChI=1S/C22H22F5N3O6/c1-35-16-5-11-15(6-17(16)36-18(8-32)20(34)19(33)14(24)7-31)28-9-29-21(11)30-10-2-3-13(23)12(4-10)22(25,26)27/h2-6,9,14,18-20,31-34H,7-8H2,1H3,(H,28,29,30)/t14-,18-,19+,20+/m1/s1
InChIKeyOEPODWOVHNXEKY-FCDRMGDPSA-N
XLogP2.33
TPSA137.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4R,5R)-2-fluoro-5-[4-(4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243618
(2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol
CID 141243696
(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
CID 141243550
(2R,3R,4R,5R)-2-fluoro-5-[4-(2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243565
(2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
CID 141243657
(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate
CID 141243552
N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methoxy-6-(morpholin-2-ylmethoxy)quinazolin-4-amine
CID 142675021
(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol
CID 141243590
6,7-dimethoxy-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 44523346
(2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol
CID 141243530
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(2-methylpropoxy)quinazolin-4-amine
CID 165053338
1-[4-[4-(4-fluoro-3-methoxyanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-2-hydroxypropan-1-one
CID 143016050

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol?
The IUPAC name of (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol (CID 140867591) is (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol.
What is the SMILES notation for (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol?
The canonical SMILES for (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol is COc1cc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO.
What is the InChIKey of (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol?
The InChIKey is OEPODWOVHNXEKY-FCDRMGDPSA-N. The full InChI is InChI=1S/C22H22F5N3O6/c1-35-16-5-11-15(6-17(16)36-18(8-32)20(34)19(33)14(24)7-31)28-9-29-21(11)30-10-2-3-13(23)12(4-10)22(25,26)27/h2-6,9,14,18-20,31-34H,7-8H2,1H3,(H,28,29,30)/t14-,18-,19+,20+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol?
(2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol has a molecular weight of 519.42 g/mol, XLogP of 2.33, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-fluoro-5-[4-[4-fluoro-3-(trifluoromethyl)anilino]-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol is sourced from PubChem (CID 140867591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).