N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

C25H31F3N6O2S — CID 58809619

IUPACN',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C25H31F3N6O2S/c1-32(2)12-6-11-29-24-21-9-3-4-10-22(21)30-23(31-24)18-33-13-15-34(16-14-33)37(35,36)20-8-5-7-19(17-20)25(26,27)28/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,29,30,31)
InChIKeyASUACQMBZNXNSW-UHFFFAOYSA-N
MW536.62 g/mol
LogP3.52
Rot. Bonds9

About N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 58809619) has the molecular formula C25H31F3N6O2S and a molecular weight of 536.62 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID58809619
Molecular FormulaC25H31F3N6O2S
Molecular Weight536.62 g/mol
Exact Mass536.22
IUPAC NameN',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C25H31F3N6O2S/c1-32(2)12-6-11-29-24-21-9-3-4-10-22(21)30-23(31-24)18-33-13-15-34(16-14-33)37(35,36)20-8-5-7-19(17-20)25(26,27)28/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,29,30,31)
InChIKeyASUACQMBZNXNSW-UHFFFAOYSA-N
XLogP3.52
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 58809612
N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 71221759
N-[2-[[4-[(3-bromophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809721
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
3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 58809483
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
N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972
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-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143397861
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 58809774

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 58809619) is N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is CN(C)CCCNc1nc(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is ASUACQMBZNXNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2S/c1-32(2)12-6-11-29-24-21-9-3-4-10-22(21)30-23(31-24)18-33-13-15-34(16-14-33)37(35,36)20-8-5-7-19(17-20)25(26,27)28/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,29,30,31).
What are the key properties of N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 536.62 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 58809619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).