(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol

C22H25Cl2N3O7 — CID 140867606

IUPAC(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)OC
InChIInChI=1S/C22H25Cl2N3O7/c1-33-16-7-11-15(25-9-26-22(11)27-10-3-4-13(23)14(24)5-10)6-12(16)18(29)20(31)21(32)19(30)17(8-28)34-2/h3-7,9,17-21,28-32H,8H2,1-2H3,(H,25,26,27)/t17-,18?,19+,20-,21-/m0/s1
InChIKeyWFYKMCVVORJREJ-GPQPSWNGSA-N
MW514.36 g/mol
LogP1.81
Rot. Bonds10

About (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol

(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol (PubChem CID 140867606) has the molecular formula C22H25Cl2N3O7 and a molecular weight of 514.36 g/mol. Its IUPAC name is (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
PubChem CID140867606
Molecular FormulaC22H25Cl2N3O7
Molecular Weight514.36 g/mol
Exact Mass513.11
IUPAC Name(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)OC
InChIInChI=1S/C22H25Cl2N3O7/c1-33-16-7-11-15(25-9-26-22(11)27-10-3-4-13(23)14(24)5-10)6-12(16)18(29)20(31)21(32)19(30)17(8-28)34-2/h3-7,9,17-21,28-32H,8H2,1-2H3,(H,25,26,27)/t17-,18?,19+,20-,21-/m0/s1
InChIKeyWFYKMCVVORJREJ-GPQPSWNGSA-N
XLogP1.81
TPSA157.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.36
LogP ≤ 51.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol with MolForge

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Related Compounds

(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,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol
CID 143702309
(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
(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-(3,4-dichlorophenyl)-6-methoxy-7-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]quinazolin-4-amine;hydrochloride
CID 66838541
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
(2R,3R,4R,5R)-2-fluoro-5-[4-(4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243618
N-[3-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]prop-2-enamide
CID 167487523
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 10073562
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol?
The IUPAC name of (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol (CID 140867606) is (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol.
What is the SMILES notation for (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol?
The canonical SMILES for (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol is COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](CO)OC.
What is the InChIKey of (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol?
The InChIKey is WFYKMCVVORJREJ-GPQPSWNGSA-N. The full InChI is InChI=1S/C22H25Cl2N3O7/c1-33-16-7-11-15(25-9-26-22(11)27-10-3-4-13(23)14(24)5-10)6-12(16)18(29)20(31)21(32)19(30)17(8-28)34-2/h3-7,9,17-21,28-32H,8H2,1-2H3,(H,25,26,27)/t17-,18?,19+,20-,21-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol?
(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol has a molecular weight of 514.36 g/mol, XLogP of 1.81, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol is sourced from PubChem (CID 140867606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).