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

C20H19BrF3N5 — CID 169275332

IUPAC8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H19BrF3N5/c1-28-7-9-29(10-8-28)17-6-5-14(11-15(17)20(22,23)24)26-19-25-12-13-3-2-4-16(21)18(13)27-19/h2-6,11-12H,7-10H2,1H3,(H,25,26,27)
InChIKeyLUGXKLLLVYTULR-UHFFFAOYSA-N
MW466.31 g/mol
LogP4.91
Rot. Bonds3

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

8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine (PubChem CID 169275332) has the molecular formula C20H19BrF3N5 and a molecular weight of 466.31 g/mol. Its IUPAC name is 8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine
PubChem CID169275332
Molecular FormulaC20H19BrF3N5
Molecular Weight466.31 g/mol
Exact Mass465.08
IUPAC Name8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H19BrF3N5/c1-28-7-9-29(10-8-28)17-6-5-14(11-15(17)20(22,23)24)26-19-25-12-13-3-2-4-16(21)18(13)27-19/h2-6,11-12H,7-10H2,1H3,(H,25,26,27)
InChIKeyLUGXKLLLVYTULR-UHFFFAOYSA-N
XLogP4.91
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N4-(3-Bromophenyl)quinazoline-4,6-diamine
CID 5328042
4-N-(3-bromophenyl)-6-N-methylquinazoline-4,6-diamine
CID 5328203
6-Bromo-4-(4-methylpiperazin-1-yl)quinazoline
CID 720655
6-bromo-N-m-tolylquinazolin-4-amine
CID 720633
4-N-(2-bromophenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328055
4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328082
N-(3-bromophenyl)pyrazino[2,3-g]quinazolin-4-amine
CID 5328246
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(4-ethylpiperazin-1-yl)but-2-ynamide
CID 5328964
6-bromo-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 2072948
4-N-(3-bromophenyl)-6-N,6-N-dimethylquinazoline-4,6-diamine
CID 5328204
4-N-(3-bromophenyl)-7-N,7-N-dimethylquinazoline-4,6,7-triamine
CID 5328211
Pyrido[4,3-d]pyrimidine deriv. 3l
CID 5328306

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine (CID 169275332) is 8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine is CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine?
The InChIKey is LUGXKLLLVYTULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3N5/c1-28-7-9-29(10-8-28)17-6-5-14(11-15(17)20(22,23)24)26-19-25-12-13-3-2-4-16(21)18(13)27-19/h2-6,11-12H,7-10H2,1H3,(H,25,26,27).
What are the key properties of 8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine?
8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine has a molecular weight of 466.31 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 169275332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).