N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine

C23H26BrFN4O2 — CID 5329053

IUPACN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCC1CCN(C)CC1
InChIInChI=1S/C23H26BrFN4O2/c1-29-8-5-15(6-9-29)7-10-31-22-13-20-17(12-21(22)30-2)23(27-14-26-20)28-19-4-3-16(24)11-18(19)25/h3-4,11-15H,5-10H2,1-2H3,(H,26,27,28)
InChIKeyOORQGKRPXSYBAR-UHFFFAOYSA-N
MW489.39 g/mol
LogP5.39
Rot. Bonds7

About N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine

N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine (PubChem CID 5329053) has the molecular formula C23H26BrFN4O2 and a molecular weight of 489.39 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine
PubChem CID5329053
Molecular FormulaC23H26BrFN4O2
Molecular Weight489.39 g/mol
Exact Mass488.12
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCC1CCN(C)CC1
InChIInChI=1S/C23H26BrFN4O2/c1-29-8-5-15(6-9-29)7-10-31-22-13-20-17(12-21(22)30-2)23(27-14-26-20)28-19-4-3-16(24)11-18(19)25/h3-4,11-15H,5-10H2,1-2H3,(H,26,27,28)
InChIKeyOORQGKRPXSYBAR-UHFFFAOYSA-N
XLogP5.39
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.39
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine (CID 5329053) is N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCC1CCN(C)CC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine?
The InChIKey is OORQGKRPXSYBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN4O2/c1-29-8-5-15(6-9-29)7-10-31-22-13-20-17(12-21(22)30-2)23(27-14-26-20)28-19-4-3-16(24)11-18(19)25/h3-4,11-15H,5-10H2,1-2H3,(H,26,27,28).
What are the key properties of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine?
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine has a molecular weight of 489.39 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 5329053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).