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

C25H31F3N6 — CID 143397861

IUPACN-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCNCCCNc1nc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C25H31F3N6/c1-29-11-4-12-30-24-21-5-2-3-6-22(21)31-23(32-24)18-34-15-13-33(14-16-34)17-19-7-9-20(10-8-19)25(26,27)28/h2-3,5-10,29H,4,11-18H2,1H3,(H,30,31,32)
InChIKeyKOYHGWPLUXFNSU-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.99
Rot. Bonds9

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

N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 143397861) has the molecular formula C25H31F3N6 and a molecular weight of 472.56 g/mol. Its IUPAC name is N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID143397861
Molecular FormulaC25H31F3N6
Molecular Weight472.56 g/mol
Exact Mass472.26
IUPAC NameN-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCNCCCNc1nc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C25H31F3N6/c1-29-11-4-12-30-24-21-5-2-3-6-22(21)31-23(32-24)18-34-15-13-33(14-16-34)17-19-7-9-20(10-8-19)25(26,27)28/h2-3,5-10,29H,4,11-18H2,1H3,(H,30,31,32)
InChIKeyKOYHGWPLUXFNSU-UHFFFAOYSA-N
XLogP3.99
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N'-[2-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143397729
(2S)-3-methyl-2-[[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809752
N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143397156
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
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004071
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-[(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
N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
CID 143396502
N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143397634

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 143397861) is N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is CNCCCNc1nc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12.
What is the InChIKey of N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is KOYHGWPLUXFNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6/c1-29-11-4-12-30-24-21-5-2-3-6-22(21)31-23(32-24)18-34-15-13-33(14-16-34)17-19-7-9-20(10-8-19)25(26,27)28/h2-3,5-10,29H,4,11-18H2,1H3,(H,30,31,32).
What are the key properties of N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 472.56 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 143397861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).