(2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol

C21H23BrClN3O6 — CID 143702309

IUPAC(2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1C(O)C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C21H23BrClN3O6/c1-32-19-6-11-15(5-12(19)16(28)7-17(29)20(31)18(30)8-27)24-9-25-21(11)26-10-2-3-13(22)14(23)4-10/h2-6,9,16-18,20,27-31H,7-8H2,1H3,(H,24,25,26)/t16?,17-,18+,20+/m0/s1
InChIKeyBPPFCNIROPAHFV-LENZUNBYSA-N
MW528.79 g/mol
LogP2.30
Rot. Bonds9

About (2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol

(2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol (PubChem CID 143702309) has the molecular formula C21H23BrClN3O6 and a molecular weight of 528.79 g/mol. Its IUPAC name is (2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name(2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol
PubChem CID143702309
Molecular FormulaC21H23BrClN3O6
Molecular Weight528.79 g/mol
Exact Mass527.05
IUPAC Name(2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol
SMILESCOc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1C(O)C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C21H23BrClN3O6/c1-32-19-6-11-15(5-12(19)16(28)7-17(29)20(31)18(30)8-27)24-9-25-21(11)26-10-2-3-13(22)14(23)4-10/h2-6,9,16-18,20,27-31H,7-8H2,1H3,(H,24,25,26)/t16?,17-,18+,20+/m0/s1
InChIKeyBPPFCNIROPAHFV-LENZUNBYSA-N
XLogP2.30
TPSA148.19 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 52.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
CID 140867606
(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,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol
CID 140867570
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
6-bromo-N-(3-chloro-4-methoxyphenyl)quinazolin-4-amine
CID 121416177
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
4-N-(4-bromo-3-chlorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 131745853
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
(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,3R,4S,5S)-1-[4-(3-bromo-2-methylanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
CID 140867560
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 (2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol?
The IUPAC name of (2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol (CID 143702309) is (2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol.
What is the SMILES notation for (2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol?
The canonical SMILES for (2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol is COc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cc1C(O)C[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol?
The InChIKey is BPPFCNIROPAHFV-LENZUNBYSA-N. The full InChI is InChI=1S/C21H23BrClN3O6/c1-32-19-6-11-15(5-12(19)16(28)7-17(29)20(31)18(30)8-27)24-9-25-21(11)26-10-2-3-13(22)14(23)4-10/h2-6,9,16-18,20,27-31H,7-8H2,1H3,(H,24,25,26)/t16?,17-,18+,20+/m0/s1.
What are the key properties of (2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol?
(2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol has a molecular weight of 528.79 g/mol, XLogP of 2.30, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-6-[4-(4-bromo-3-chloroanilino)-6-methoxyquinazolin-7-yl]hexane-1,2,3,4,6-pentol is sourced from PubChem (CID 143702309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).