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

C21H23BrFN3O6 — CID 140867570

IUPAC(2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol
SMILESCOc1cc2c(Nc3ccccc3Br)ncnc2cc1C(O)[C@@H](F)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C21H23BrFN3O6/c1-32-16-7-10-14(24-9-25-21(10)26-13-5-3-2-4-12(13)22)6-11(16)18(29)17(23)20(31)19(30)15(28)8-27/h2-7,9,15,17-20,27-31H,8H2,1H3,(H,24,25,26)/t15-,17-,18?,19+,20+/m1/s1
InChIKeyUTJGNUWNIPIOOD-MLXZXBODSA-N
MW512.33 g/mol
LogP1.59
Rot. Bonds9

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

(2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol (PubChem CID 140867570) has the molecular formula C21H23BrFN3O6 and a molecular weight of 512.33 g/mol. Its IUPAC name is (2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol
PubChem CID140867570
Molecular FormulaC21H23BrFN3O6
Molecular Weight512.33 g/mol
Exact Mass511.08
IUPAC Name(2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol
SMILESCOc1cc2c(Nc3ccccc3Br)ncnc2cc1C(O)[C@@H](F)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C21H23BrFN3O6/c1-32-16-7-10-14(24-9-25-21(10)26-13-5-3-2-4-12(13)22)6-11(16)18(29)17(23)20(31)19(30)15(28)8-27/h2-7,9,15,17-20,27-31H,8H2,1H3,(H,24,25,26)/t15-,17-,18?,19+,20+/m1/s1
InChIKeyUTJGNUWNIPIOOD-MLXZXBODSA-N
XLogP1.59
TPSA148.19 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.33
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

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
2-[[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]amino]phenol
CID 23569361
(2R,3R,4R,5R)-2-fluoro-5-[4-(2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyhexane-1,3,4,6-tetrol;hydrate
CID 141243565
6,7-dimethoxy-N-naphthalen-1-ylquinazolin-4-amine;hydrochloride
CID 18770834
(2R,3R,4R,5R)-2-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxy-5-fluorohexane-1,3,4,6-tetrol;hydrate
CID 141243550
N-(2,4-dibromophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22172651
6,7-dimethoxy-N-(2-propylphenyl)quinazolin-4-amine
CID 68916243
(2S,3R,4S,5S)-1-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]-5-methoxyhexane-1,2,3,4,6-pentol
CID 140867606
3-[[7-(hydroxymethyl)-6-methoxyquinazolin-4-yl]amino]naphthalen-2-ol
CID 23569367
2-bromo-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol;hydrochloride
CID 118112015
N-(2-bromo-4-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine
CID 141250948

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol?
The IUPAC name of (2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol (CID 140867570) is (2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol.
What is the SMILES notation for (2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol?
The canonical SMILES for (2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol is COc1cc2c(Nc3ccccc3Br)ncnc2cc1C(O)[C@@H](F)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol?
The InChIKey is UTJGNUWNIPIOOD-MLXZXBODSA-N. The full InChI is InChI=1S/C21H23BrFN3O6/c1-32-16-7-10-14(24-9-25-21(10)26-13-5-3-2-4-12(13)22)6-11(16)18(29)17(23)20(31)19(30)15(28)8-27/h2-7,9,15,17-20,27-31H,8H2,1H3,(H,24,25,26)/t15-,17-,18?,19+,20+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol?
(2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol has a molecular weight of 512.33 g/mol, XLogP of 1.59, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-6-[4-(2-bromoanilino)-6-methoxyquinazolin-7-yl]-5-fluorohexane-1,2,3,4,6-pentol is sourced from PubChem (CID 140867570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).