(2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol

C22H24BrCl2N3O7 — CID 141243530

IUPAC(2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3Cl)ncnc2cc1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)OC
InChIInChI=1S/C22H24BrCl2N3O7/c1-33-14-5-10-13(6-15(14)35-17(8-30)21(32)20(31)16(7-29)34-2)26-9-27-22(10)28-12-4-3-11(23)18(24)19(12)25/h3-6,9,16-17,20-21,29-32H,7-8H2,1-2H3,(H,26,27,28)/t16-,17-,20+,21+/m0/s1
InChIKeyZWADVHVUZYDPKL-ZCLUNYJNSA-N
MW593.26 g/mol
LogP2.92
Rot. Bonds11

About (2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol

(2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol (PubChem CID 141243530) has the molecular formula C22H24BrCl2N3O7 and a molecular weight of 593.26 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol
PubChem CID141243530
Molecular FormulaC22H24BrCl2N3O7
Molecular Weight593.26 g/mol
Exact Mass591.02
IUPAC Name(2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3Cl)ncnc2cc1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)OC
InChIInChI=1S/C22H24BrCl2N3O7/c1-33-14-5-10-13(6-15(14)35-17(8-30)21(32)20(31)16(7-29)34-2)26-9-27-22(10)28-12-4-3-11(23)18(24)19(12)25/h3-6,9,16-17,20-21,29-32H,7-8H2,1-2H3,(H,26,27,28)/t16-,17-,20+,21+/m0/s1
InChIKeyZWADVHVUZYDPKL-ZCLUNYJNSA-N
XLogP2.92
TPSA146.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.26
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol 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
(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
(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
(2S,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
CID 140867560
(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-(4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243618
(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
CID 140867606
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651
7-[[(3S,3aR,6S,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methoxy]-N-(4-bromo-2,3-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 66954887
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol?
The IUPAC name of (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) is (2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol.
What is the SMILES notation for (2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol?
The canonical SMILES for (2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol is COc1cc2c(Nc3ccc(Br)c(Cl)c3Cl)ncnc2cc1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)OC.
What is the InChIKey of (2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol?
The InChIKey is ZWADVHVUZYDPKL-ZCLUNYJNSA-N. The full InChI is InChI=1S/C22H24BrCl2N3O7/c1-33-14-5-10-13(6-15(14)35-17(8-30)21(32)20(31)16(7-29)34-2)26-9-27-22(10)28-12-4-3-11(23)18(24)19(12)25/h3-6,9,16-17,20-21,29-32H,7-8H2,1-2H3,(H,26,27,28)/t16-,17-,20+,21+/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol?
(2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol has a molecular weight of 593.26 g/mol, XLogP of 2.92, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-[4-(4-bromo-2,3-dichloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-methoxyhexane-1,3,4,6-tetrol is sourced from PubChem (CID 141243530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).