(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate

C21H25BrFN3O7 — CID 141243550

IUPAC(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
SMILESCOc1cc2c(Nc3cccc(Br)c3)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO.O
InChIInChI=1S/C21H23BrFN3O6.H2O/c1-31-16-6-13-15(24-10-25-21(13)26-12-4-2-3-11(22)5-12)7-17(16)32-18(9-28)20(30)19(29)14(23)8-27;/h2-7,10,14,18-20,27-30H,8-9H2,1H3,(H,24,25,26);1H2/t14-,18-,19+,20+;/m1./s1
InChIKeyZEEJLIJAHWCBPT-ZJYALLPQSA-N
MW530.35 g/mol
LogP1.11
Rot. Bonds10

About (2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate

(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate (PubChem CID 141243550) has the molecular formula C21H25BrFN3O7 and a molecular weight of 530.35 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
PubChem CID141243550
Molecular FormulaC21H25BrFN3O7
Molecular Weight530.35 g/mol
Exact Mass529.09
IUPAC Name(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
SMILESCOc1cc2c(Nc3cccc(Br)c3)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO.O
InChIInChI=1S/C21H23BrFN3O6.H2O/c1-31-16-6-13-15(24-10-25-21(13)26-12-4-2-3-11(22)5-12)7-17(16)32-18(9-28)20(30)19(29)14(23)8-27;/h2-7,10,14,18-20,27-30H,8-9H2,1H3,(H,24,25,26);1H2/t14-,18-,19+,20+;/m1./s1
InChIKeyZEEJLIJAHWCBPT-ZJYALLPQSA-N
XLogP1.11
TPSA168.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.35
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate 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-fluoro-5-[4-(2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243565
(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
(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
(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
(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
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
(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
(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
1-[4-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128049
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate?
The IUPAC name of (2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate (CID 141243550) is (2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate.
What is the SMILES notation for (2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate?
The canonical SMILES for (2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate is COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO.O.
What is the InChIKey of (2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate?
The InChIKey is ZEEJLIJAHWCBPT-ZJYALLPQSA-N. The full InChI is InChI=1S/C21H23BrFN3O6.H2O/c1-31-16-6-13-15(24-10-25-21(13)26-12-4-2-3-11(22)5-12)7-17(16)32-18(9-28)20(30)19(29)14(23)8-27;/h2-7,10,14,18-20,27-30H,8-9H2,1H3,(H,24,25,26);1H2/t14-,18-,19+,20+;/m1./s1.
What are the key properties of (2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate?
(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate has a molecular weight of 530.35 g/mol, XLogP of 1.11, 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-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate is sourced from PubChem (CID 141243550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).