7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine

C22H20BrF2N5O — CID 165120441

IUPAC7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine
SMILESC[C@H](CN(C)C)Oc1cc(Br)cc2ncnc(Nc3cc(F)c4ncccc4c3F)c12
InChIInChI=1S/C22H20BrF2N5O/c1-12(10-30(2)3)31-18-8-13(23)7-16-19(18)22(28-11-27-16)29-17-9-15(24)21-14(20(17)25)5-4-6-26-21/h4-9,11-12H,10H2,1-3H3,(H,27,28,29)/t12-/m1/s1
InChIKeyURZGLIPBNZKZKI-GFCCVEGCSA-N
MW488.34 g/mol
LogP5.29
Rot. Bonds6

About 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine

7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine (PubChem CID 165120441) has the molecular formula C22H20BrF2N5O and a molecular weight of 488.34 g/mol. Its IUPAC name is 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine
PubChem CID165120441
Molecular FormulaC22H20BrF2N5O
Molecular Weight488.34 g/mol
Exact Mass487.08
IUPAC Name7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine
SMILESC[C@H](CN(C)C)Oc1cc(Br)cc2ncnc(Nc3cc(F)c4ncccc4c3F)c12
InChIInChI=1S/C22H20BrF2N5O/c1-12(10-30(2)3)31-18-8-13(23)7-16-19(18)22(28-11-27-16)29-17-9-15(24)21-14(20(17)25)5-4-6-26-21/h4-9,11-12H,10H2,1-3H3,(H,27,28,29)/t12-/m1/s1
InChIKeyURZGLIPBNZKZKI-GFCCVEGCSA-N
XLogP5.29
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.34
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine?
The IUPAC name of 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine (CID 165120441) is 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine.
What is the SMILES notation for 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine?
The canonical SMILES for 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine is C[C@H](CN(C)C)Oc1cc(Br)cc2ncnc(Nc3cc(F)c4ncccc4c3F)c12.
What is the InChIKey of 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine?
The InChIKey is URZGLIPBNZKZKI-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20BrF2N5O/c1-12(10-30(2)3)31-18-8-13(23)7-16-19(18)22(28-11-27-16)29-17-9-15(24)21-14(20(17)25)5-4-6-26-21/h4-9,11-12H,10H2,1-3H3,(H,27,28,29)/t12-/m1/s1.
What are the key properties of 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine?
7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine has a molecular weight of 488.34 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(5,8-difluoroquinolin-6-yl)-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 165120441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).