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

C30H33F3N6O — CID 143397634

IUPACN'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESNCCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C30H33F3N6O/c31-30(32,33)40-24-13-11-23(12-14-24)28(22-7-2-1-3-8-22)39-19-17-38(18-20-39)21-27-36-26-10-5-4-9-25(26)29(37-27)35-16-6-15-34/h1-5,7-14,28H,6,15-21,34H2,(H,35,36,37)
InChIKeyWDJFQCJPWWELCX-UHFFFAOYSA-N
MW550.63 g/mol
LogP5.20
Rot. Bonds10

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

N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 143397634) has the molecular formula C30H33F3N6O and a molecular weight of 550.63 g/mol. Its IUPAC name is N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID143397634
Molecular FormulaC30H33F3N6O
Molecular Weight550.63 g/mol
Exact Mass550.27
IUPAC NameN'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESNCCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12
InChIInChI=1S/C30H33F3N6O/c31-30(32,33)40-24-13-11-23(12-14-24)28(22-7-2-1-3-8-22)39-19-17-38(18-20-39)21-27-36-26-10-5-4-9-25(26)29(37-27)35-16-6-15-34/h1-5,7-14,28H,6,15-21,34H2,(H,35,36,37)
InChIKeyWDJFQCJPWWELCX-UHFFFAOYSA-N
XLogP5.20
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine
CID 143397385
N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143397861
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 58809678
3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile
CID 58809596
[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[2-[3-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]phenyl]methanol
CID 171637937
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004071
ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate
CID 15984851
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-1,3-thiazolidine
CID 58809136
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396865
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
CID 58809692
CID 89386434
CID 89386434

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 143397634) is N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is NCCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.
What is the InChIKey of N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is WDJFQCJPWWELCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O/c31-30(32,33)40-24-13-11-23(12-14-24)28(22-7-2-1-3-8-22)39-19-17-38(18-20-39)21-27-36-26-10-5-4-9-25(26)29(37-27)35-16-6-15-34/h1-5,7-14,28H,6,15-21,34H2,(H,35,36,37).
What are the key properties of N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?
N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 550.63 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 143397634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).