2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine

C24H27BrF3N5 — CID 121402501

IUPAC2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
SMILESCc1cccc2c(NCCCN3CCN(C)CC3)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C24H27BrF3N5/c1-16-5-3-6-20-21(16)30-22(17-13-18(24(26,27)28)15-19(25)14-17)31-23(20)29-7-4-8-33-11-9-32(2)10-12-33/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,29,30,31)
InChIKeyJHCHVSPXQCQZPD-UHFFFAOYSA-N
MW522.41 g/mol
LogP5.44
Rot. Bonds6

About 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine

2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine (PubChem CID 121402501) has the molecular formula C24H27BrF3N5 and a molecular weight of 522.41 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
PubChem CID121402501
Molecular FormulaC24H27BrF3N5
Molecular Weight522.41 g/mol
Exact Mass521.14
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
SMILESCc1cccc2c(NCCCN3CCN(C)CC3)nc(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C24H27BrF3N5/c1-16-5-3-6-20-21(16)30-22(17-13-18(24(26,27)28)15-19(25)14-17)31-23(20)29-7-4-8-33-11-9-32(2)10-12-33/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,29,30,31)
InChIKeyJHCHVSPXQCQZPD-UHFFFAOYSA-N
XLogP5.44
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.41
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine (CID 121402501) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine is Cc1cccc2c(NCCCN3CCN(C)CC3)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-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
The InChIKey is JHCHVSPXQCQZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF3N5/c1-16-5-3-6-20-21(16)30-22(17-13-18(24(26,27)28)15-19(25)14-17)31-23(20)29-7-4-8-33-11-9-32(2)10-12-33/h3,5-6,13-15H,4,7-12H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine?
2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine has a molecular weight of 522.41 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine is sourced from PubChem (CID 121402501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).