2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine

C23H25BrF3N5 — CID 121402823

IUPAC2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine
SMILESCc1cccc2c(NCCCN3CCNCC3)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C23H25BrF3N5/c1-15-4-2-5-19-20(15)30-21(16-12-17(23(25,26)27)14-18(24)13-16)31-22(19)29-6-3-9-32-10-7-28-8-11-32/h2,4-5,12-14,28H,3,6-11H2,1H3,(H,29,30,31)
InChIKeyODVWERGESJEZTD-UHFFFAOYSA-N
MW508.39 g/mol
LogP5.09
Rot. Bonds6

About 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine

2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine (PubChem CID 121402823) has the molecular formula C23H25BrF3N5 and a molecular weight of 508.39 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine
PubChem CID121402823
Molecular FormulaC23H25BrF3N5
Molecular Weight508.39 g/mol
Exact Mass507.12
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine
SMILESCc1cccc2c(NCCCN3CCNCC3)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C23H25BrF3N5/c1-15-4-2-5-19-20(15)30-21(16-12-17(23(25,26)27)14-18(24)13-16)31-22(19)29-6-3-9-32-10-7-28-8-11-32/h2,4-5,12-14,28H,3,6-11H2,1H3,(H,29,30,31)
InChIKeyODVWERGESJEZTD-UHFFFAOYSA-N
XLogP5.09
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.39
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine (CID 121402823) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine is Cc1cccc2c(NCCCN3CCNCC3)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine?
The InChIKey is ODVWERGESJEZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF3N5/c1-15-4-2-5-19-20(15)30-21(16-12-17(23(25,26)27)14-18(24)13-16)31-22(19)29-6-3-9-32-10-7-28-8-11-32/h2,4-5,12-14,28H,3,6-11H2,1H3,(H,29,30,31).
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine?
2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine has a molecular weight of 508.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-(3-piperazin-1-ylpropyl)quinazolin-4-amine is sourced from PubChem (CID 121402823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).