7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine

C22H23BrF3N5O2 — CID 176669322

IUPAC7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine
SMILESCCOc1c(Br)ccc2cnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)nc12
InChIInChI=1S/C22H23BrF3N5O2/c1-3-32-20-16(23)6-4-14-13-27-21(29-19(14)20)28-17-12-15(31-10-8-30(2)9-11-31)5-7-18(17)33-22(24,25)26/h4-7,12-13H,3,8-11H2,1-2H3,(H,27,28,29)
InChIKeyFRXFCILCNDSLCF-UHFFFAOYSA-N
MW526.36 g/mol
LogP5.18
Rot. Bonds6

About 7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine

7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine (PubChem CID 176669322) has the molecular formula C22H23BrF3N5O2 and a molecular weight of 526.36 g/mol. Its IUPAC name is 7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine
PubChem CID176669322
Molecular FormulaC22H23BrF3N5O2
Molecular Weight526.36 g/mol
Exact Mass525.10
IUPAC Name7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine
SMILESCCOc1c(Br)ccc2cnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)nc12
InChIInChI=1S/C22H23BrF3N5O2/c1-3-32-20-16(23)6-4-14-13-27-21(29-19(14)20)28-17-12-15(31-10-8-30(2)9-11-31)5-7-18(17)33-22(24,25)26/h4-7,12-13H,3,8-11H2,1-2H3,(H,27,28,29)
InChIKeyFRXFCILCNDSLCF-UHFFFAOYSA-N
XLogP5.18
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.36
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine?
The IUPAC name of 7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine (CID 176669322) is 7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine.
What is the SMILES notation for 7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine?
The canonical SMILES for 7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine is CCOc1c(Br)ccc2cnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)nc12.
What is the InChIKey of 7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine?
The InChIKey is FRXFCILCNDSLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N5O2/c1-3-32-20-16(23)6-4-14-13-27-21(29-19(14)20)28-17-12-15(31-10-8-30(2)9-11-31)5-7-18(17)33-22(24,25)26/h4-7,12-13H,3,8-11H2,1-2H3,(H,27,28,29).
What are the key properties of 7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine?
7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine has a molecular weight of 526.36 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-ethoxy-N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]quinazolin-2-amine is sourced from PubChem (CID 176669322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).