(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol

C26H32BrClN4O6 — CID 141243590

IUPAC(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)N1CCCCC1
InChIInChI=1S/C26H32BrClN4O6/c1-37-21-10-16-19(29-14-30-26(16)31-15-5-6-17(27)18(28)9-15)11-22(21)38-23(13-34)25(36)24(35)20(12-33)32-7-3-2-4-8-32/h5-6,9-11,14,20,23-25,33-36H,2-4,7-8,12-13H2,1H3,(H,29,30,31)/t20-,23-,24+,25+/m0/s1
InChIKeyFISFMIHKSKEOLL-MNPDLOSFSA-N
MW611.92 g/mol
LogP3.11
Rot. Bonds11

About (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol

(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol (PubChem CID 141243590) has the molecular formula C26H32BrClN4O6 and a molecular weight of 611.92 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol
PubChem CID141243590
Molecular FormulaC26H32BrClN4O6
Molecular Weight611.92 g/mol
Exact Mass610.12
IUPAC Name(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)N1CCCCC1
InChIInChI=1S/C26H32BrClN4O6/c1-37-21-10-16-19(29-14-30-26(16)31-15-5-6-17(27)18(28)9-15)11-22(21)38-23(13-34)25(36)24(35)20(12-33)32-7-3-2-4-8-32/h5-6,9-11,14,20,23-25,33-36H,2-4,7-8,12-13H2,1H3,(H,29,30,31)/t20-,23-,24+,25+/m0/s1
InChIKeyFISFMIHKSKEOLL-MNPDLOSFSA-N
XLogP3.11
TPSA140.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.92
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,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,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol
CID 143702309
(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
7-[[(3S,3aS,6R,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838506
(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
CID 140867606
(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
7-[[(3R,6R)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 71085597
(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
7-[[(3R,3aS,5R,6S,6aR)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(4-bromo-3-chlorophenyl)-6-methoxyquinazolin-4-amine
CID 66838711

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol?
The IUPAC name of (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) is (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol.
What is the SMILES notation for (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol?
The canonical SMILES for (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol is COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)N1CCCCC1.
What is the InChIKey of (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol?
The InChIKey is FISFMIHKSKEOLL-MNPDLOSFSA-N. The full InChI is InChI=1S/C26H32BrClN4O6/c1-37-21-10-16-19(29-14-30-26(16)31-15-5-6-17(27)18(28)9-15)11-22(21)38-23(13-34)25(36)24(35)20(12-33)32-7-3-2-4-8-32/h5-6,9-11,14,20,23-25,33-36H,2-4,7-8,12-13H2,1H3,(H,29,30,31)/t20-,23-,24+,25+/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol?
(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol has a molecular weight of 611.92 g/mol, XLogP of 3.11, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-piperidin-1-ylhexane-1,3,4,6-tetrol is sourced from PubChem (CID 141243590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).