(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate

C25H34BrClN4O7 — CID 141243552

IUPAC(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate
SMILESCCN(CC)[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)Oc1cc2ncnc(Nc3ccc(Br)c(Cl)c3)c2cc1OC.O
InChIInChI=1S/C25H32BrClN4O6.H2O/c1-4-31(5-2)19(11-32)23(34)24(35)22(12-33)37-21-10-18-15(9-20(21)36-3)25(29-13-28-18)30-14-6-7-16(26)17(27)8-14;/h6-10,13,19,22-24,32-35H,4-5,11-12H2,1-3H3,(H,28,29,30);1H2/t19-,22-,23+,24+;/m0./s1
InChIKeyBAKKYDVFNKYTNO-SYRFGMEVSA-N
MW617.93 g/mol
LogP2.14
Rot. Bonds13

About (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate

(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate (PubChem CID 141243552) has the molecular formula C25H34BrClN4O7 and a molecular weight of 617.93 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate
PubChem CID141243552
Molecular FormulaC25H34BrClN4O7
Molecular Weight617.93 g/mol
Exact Mass616.13
IUPAC Name(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate
SMILESCCN(CC)[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)Oc1cc2ncnc(Nc3ccc(Br)c(Cl)c3)c2cc1OC.O
InChIInChI=1S/C25H32BrClN4O6.H2O/c1-4-31(5-2)19(11-32)23(34)24(35)22(12-33)37-21-10-18-15(9-20(21)36-3)25(29-13-28-18)30-14-6-7-16(26)17(27)8-14;/h6-10,13,19,22-24,32-35H,4-5,11-12H2,1-3H3,(H,28,29,30);1H2/t19-,22-,23+,24+;/m0./s1
InChIKeyBAKKYDVFNKYTNO-SYRFGMEVSA-N
XLogP2.14
TPSA171.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.93
LogP ≤ 52.14
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-(diethylamino)hexane-1,3,4,6-tetrol;hydrate with MolForge

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Related Compounds

(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
(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,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-fluoro-5-[4-(4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243618
(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
(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
(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
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
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

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-(diethylamino)hexane-1,3,4,6-tetrol;hydrate?
The IUPAC name of (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) is (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate.
What is the SMILES notation for (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate?
The canonical SMILES for (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate is CCN(CC)[C@@H](CO)[C@@H](O)[C@H](O)[C@H](CO)Oc1cc2ncnc(Nc3ccc(Br)c(Cl)c3)c2cc1OC.O.
What is the InChIKey of (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate?
The InChIKey is BAKKYDVFNKYTNO-SYRFGMEVSA-N. The full InChI is InChI=1S/C25H32BrClN4O6.H2O/c1-4-31(5-2)19(11-32)23(34)24(35)22(12-33)37-21-10-18-15(9-20(21)36-3)25(29-13-28-18)30-14-6-7-16(26)17(27)8-14;/h6-10,13,19,22-24,32-35H,4-5,11-12H2,1-3H3,(H,28,29,30);1H2/t19-,22-,23+,24+;/m0./s1.
What are the key properties of (2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate?
(2S,3S,4R,5S)-2-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]oxy-5-(diethylamino)hexane-1,3,4,6-tetrol;hydrate has a molecular weight of 617.93 g/mol, XLogP of 2.14, 13 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-(diethylamino)hexane-1,3,4,6-tetrol;hydrate is sourced from PubChem (CID 141243552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).