N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C25H33BrN6 — CID 58809721

IUPACN-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(Cc3cccc(Br)c3)CC2)nc2ccccc12
InChIInChI=1S/C25H33BrN6/c1-30(2)12-6-11-27-25-22-9-3-4-10-23(22)28-24(29-25)19-32-15-13-31(14-16-32)18-20-7-5-8-21(26)17-20/h3-5,7-10,17H,6,11-16,18-19H2,1-2H3,(H,27,28,29)
InChIKeyKMAYTHJPLOZRIK-UHFFFAOYSA-N
MW497.49 g/mol
LogP4.07
Rot. Bonds9

About N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 58809721) has the molecular formula C25H33BrN6 and a molecular weight of 497.49 g/mol. Its IUPAC name is N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID58809721
Molecular FormulaC25H33BrN6
Molecular Weight497.49 g/mol
Exact Mass496.20
IUPAC NameN-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(Cc3cccc(Br)c3)CC2)nc2ccccc12
InChIInChI=1S/C25H33BrN6/c1-30(2)12-6-11-27-25-22-9-3-4-10-23(22)28-24(29-25)19-32-15-13-31(14-16-32)18-20-7-5-8-21(26)17-20/h3-5,7-10,17H,6,11-16,18-19H2,1-2H3,(H,27,28,29)
InChIKeyKMAYTHJPLOZRIK-UHFFFAOYSA-N
XLogP4.07
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 58809483
N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
CID 89386434
CID 89386434
N-[2-[[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 71216896
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58809510
N-[2-[[4-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809609
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 15984597
N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58809619
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 58809612

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 58809721) is N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(CN2CCN(Cc3cccc(Br)c3)CC2)nc2ccccc12.
What is the InChIKey of N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is KMAYTHJPLOZRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN6/c1-30(2)12-6-11-27-25-22-9-3-4-10-23(22)28-24(29-25)19-32-15-13-31(14-16-32)18-20-7-5-8-21(26)17-20/h3-5,7-10,17H,6,11-16,18-19H2,1-2H3,(H,27,28,29).
What are the key properties of N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 497.49 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 58809721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).