2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol

C22H24BrFN4O4 — CID 69463341

IUPAC2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol
SMILESCOc1cc2cnc(Nc3cc(O)c(Br)cc3F)nc2cc1OC(O)CCN1CCCC1
InChIInChI=1S/C22H24BrFN4O4/c1-31-19-8-13-12-25-22(27-17-10-18(29)14(23)9-15(17)24)26-16(13)11-20(19)32-21(30)4-7-28-5-2-3-6-28/h8-12,21,29-30H,2-7H2,1H3,(H,25,26,27)
InChIKeyWVGKIYSDAQKFPB-UHFFFAOYSA-N
MW507.36 g/mol
LogP4.17
Rot. Bonds8

About 2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol

2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol (PubChem CID 69463341) has the molecular formula C22H24BrFN4O4 and a molecular weight of 507.36 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol
PubChem CID69463341
Molecular FormulaC22H24BrFN4O4
Molecular Weight507.36 g/mol
Exact Mass506.10
IUPAC Name2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol
SMILESCOc1cc2cnc(Nc3cc(O)c(Br)cc3F)nc2cc1OC(O)CCN1CCCC1
InChIInChI=1S/C22H24BrFN4O4/c1-31-19-8-13-12-25-22(27-17-10-18(29)14(23)9-15(17)24)26-16(13)11-20(19)32-21(30)4-7-28-5-2-3-6-28/h8-12,21,29-30H,2-7H2,1H3,(H,25,26,27)
InChIKeyWVGKIYSDAQKFPB-UHFFFAOYSA-N
XLogP4.17
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.36
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol?
The IUPAC name of 2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol (CID 69463341) is 2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol.
What is the SMILES notation for 2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol?
The canonical SMILES for 2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol is COc1cc2cnc(Nc3cc(O)c(Br)cc3F)nc2cc1OC(O)CCN1CCCC1.
What is the InChIKey of 2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol?
The InChIKey is WVGKIYSDAQKFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O4/c1-31-19-8-13-12-25-22(27-17-10-18(29)14(23)9-15(17)24)26-16(13)11-20(19)32-21(30)4-7-28-5-2-3-6-28/h8-12,21,29-30H,2-7H2,1H3,(H,25,26,27).
What are the key properties of 2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol?
2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol has a molecular weight of 507.36 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-5-[[7-(1-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinazolin-2-yl]amino]phenol is sourced from PubChem (CID 69463341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).