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

C21H23Cl2F2N3O7 — CID 141243657

IUPAC(2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
SMILESCOc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO.O
InChIInChI=1S/C21H21Cl2F2N3O6.H2O/c1-33-16-2-9-14(5-17(16)34-18(7-30)20(32)19(31)13(25)6-29)26-8-27-21(9)28-15-4-11(23)10(22)3-12(15)24;/h2-5,8,13,18-20,29-32H,6-7H2,1H3,(H,26,27,28);1H2/t13-,18-,19+,20+;/m1./s1
InChIKeyXWRLPOGDVWOIJK-FVNSHRIRSA-N
MW538.33 g/mol
LogP1.80
Rot. Bonds10

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

(2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate (PubChem CID 141243657) has the molecular formula C21H23Cl2F2N3O7 and a molecular weight of 538.33 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
PubChem CID141243657
Molecular FormulaC21H23Cl2F2N3O7
Molecular Weight538.33 g/mol
Exact Mass537.09
IUPAC Name(2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
SMILESCOc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1O[C@H](CO)[C@H](O)[C@@H](O)[C@H](F)CO.O
InChIInChI=1S/C21H21Cl2F2N3O6.H2O/c1-33-16-2-9-14(5-17(16)34-18(7-30)20(32)19(31)13(25)6-29)26-8-27-21(9)28-15-4-11(23)10(22)3-12(15)24;/h2-5,8,13,18-20,29-32H,6-7H2,1H3,(H,26,27,28);1H2/t13-,18-,19+,20+;/m1./s1
InChIKeyXWRLPOGDVWOIJK-FVNSHRIRSA-N
XLogP1.80
TPSA168.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.33
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate with MolForge

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Related Compounds

(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-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
(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
CID 141243550
(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
(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
(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
7-(3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-1-ylmethoxy)-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 77211319
7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4,5-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 66954904
N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride
CID 22732318
(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
CID 140867606

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate?
The IUPAC name of (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) is (2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-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-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate?
The canonical SMILES for (2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate is COc1cc2c(Nc3cc(Cl)c(Cl)cc3F)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-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate?
The InChIKey is XWRLPOGDVWOIJK-FVNSHRIRSA-N. The full InChI is InChI=1S/C21H21Cl2F2N3O6.H2O/c1-33-16-2-9-14(5-17(16)34-18(7-30)20(32)19(31)13(25)6-29)26-8-27-21(9)28-15-4-11(23)10(22)3-12(15)24;/h2-5,8,13,18-20,29-32H,6-7H2,1H3,(H,26,27,28);1H2/t13-,18-,19+,20+;/m1./s1.
What are the key properties of (2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate?
(2R,3R,4R,5R)-2-[4-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate has a molecular weight of 538.33 g/mol, XLogP of 1.80, 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-(4,5-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate is sourced from PubChem (CID 141243657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).