(2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol

C21H21ClF3N3O6 — CID 141243696

IUPAC(2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO
InChIInChI=1S/C21H21ClF3N3O6/c1-33-14-4-9-13(5-15(14)34-16(7-30)20(32)19(31)11(24)6-29)26-8-27-21(9)28-12-3-2-10(23)17(22)18(12)25/h2-5,8,11,16,19-20,29-32H,6-7H2,1H3,(H,26,27,28)/t11-,16-,19+,20+/m1/s1
InChIKeySGOKPEQSLWYXEJ-PDDAWLJDSA-N
MW503.86 g/mol
LogP2.11
Rot. Bonds10

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

(2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol (PubChem CID 141243696) has the molecular formula C21H21ClF3N3O6 and a molecular weight of 503.86 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol
PubChem CID141243696
Molecular FormulaC21H21ClF3N3O6
Molecular Weight503.86 g/mol
Exact Mass503.11
IUPAC Name(2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO
InChIInChI=1S/C21H21ClF3N3O6/c1-33-14-4-9-13(5-15(14)34-16(7-30)20(32)19(31)11(24)6-29)26-8-27-21(9)28-12-3-2-10(23)17(22)18(12)25/h2-5,8,11,16,19-20,29-32H,6-7H2,1H3,(H,26,27,28)/t11-,16-,19+,20+/m1/s1
InChIKeySGOKPEQSLWYXEJ-PDDAWLJDSA-N
XLogP2.11
TPSA137.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.86
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol with MolForge

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Related Compounds

(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-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-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243618
(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
(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
(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
CID 141243550
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
CID 142760923
6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]oxy]-N-(3-chloro-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine
CID 174819906
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methylprop-2-en-1-one
CID 25127390
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide
CID 68625101
2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3,3-dimethylbutanoic acid
CID 69229794
[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl] 4-(difluoromethoxymethyl)piperidine-1-carboxylate
CID 134271552

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol?
The IUPAC name of (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) is (2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol.
What is the SMILES notation for (2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol?
The canonical SMILES for (2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol is COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO.
What is the InChIKey of (2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol?
The InChIKey is SGOKPEQSLWYXEJ-PDDAWLJDSA-N. The full InChI is InChI=1S/C21H21ClF3N3O6/c1-33-14-4-9-13(5-15(14)34-16(7-30)20(32)19(31)11(24)6-29)26-8-27-21(9)28-12-3-2-10(23)17(22)18(12)25/h2-5,8,11,16,19-20,29-32H,6-7H2,1H3,(H,26,27,28)/t11-,16-,19+,20+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol?
(2R,3R,4R,5R)-2-[4-(3-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol has a molecular weight of 503.86 g/mol, XLogP of 2.11, 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-chloro-2,4-difluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol is sourced from PubChem (CID 141243696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).