N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

C28H28BrFN4O3 — CID 166515235

IUPACN-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Oc4ccccc4F)c(Br)c3)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C28H28BrFN4O3/c1-34-11-9-18(10-12-34)16-36-27-15-23-20(14-26(27)35-2)28(32-17-31-23)33-19-7-8-24(21(29)13-19)37-25-6-4-3-5-22(25)30/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,31,32,33)
InChIKeyGLGATRQBEFEOKX-UHFFFAOYSA-N
MW567.46 g/mol
LogP6.80
Rot. Bonds8

About N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (PubChem CID 166515235) has the molecular formula C28H28BrFN4O3 and a molecular weight of 567.46 g/mol. Its IUPAC name is N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
PubChem CID166515235
Molecular FormulaC28H28BrFN4O3
Molecular Weight567.46 g/mol
Exact Mass566.13
IUPAC NameN-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Oc4ccccc4F)c(Br)c3)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C28H28BrFN4O3/c1-34-11-9-18(10-12-34)16-36-27-15-23-20(14-26(27)35-2)28(32-17-31-23)33-19-7-8-24(21(29)13-19)37-25-6-4-3-5-22(25)30/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,31,32,33)
InChIKeyGLGATRQBEFEOKX-UHFFFAOYSA-N
XLogP6.80
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.46
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The IUPAC name of N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (CID 166515235) is N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.
What is the SMILES notation for N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The canonical SMILES for N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(Oc4ccccc4F)c(Br)c3)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The InChIKey is GLGATRQBEFEOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrFN4O3/c1-34-11-9-18(10-12-34)16-36-27-15-23-20(14-26(27)35-2)28(32-17-31-23)33-19-7-8-24(21(29)13-19)37-25-6-4-3-5-22(25)30/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,31,32,33).
What are the key properties of N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine has a molecular weight of 567.46 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is sourced from PubChem (CID 166515235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).