[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C26H31F3N6O — CID 58809612

IUPAC[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN(C)CCCNc1nc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C26H31F3N6O/c1-33(2)12-6-11-30-24-21-9-3-4-10-22(21)31-23(32-24)18-34-13-15-35(16-14-34)25(36)19-7-5-8-20(17-19)26(27,28)29/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,30,31,32)
InChIKeyDWSFYILRXFTEMU-UHFFFAOYSA-N
MW500.57 g/mol
LogP3.97
Rot. Bonds8

About [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 58809612) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID58809612
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC Name[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCN(C)CCCNc1nc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C26H31F3N6O/c1-33(2)12-6-11-30-24-21-9-3-4-10-22(21)31-23(32-24)18-34-13-15-35(16-14-34)25(36)19-7-5-8-20(17-19)26(27,28)29/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,30,31,32)
InChIKeyDWSFYILRXFTEMU-UHFFFAOYSA-N
XLogP3.97
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

N',N'-dimethyl-N-[2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58809619
1,3-benzodioxol-5-yl-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methanone
CID 58808887
[4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 58809654
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
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
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 58808885
4-[4-[[4-[3-[chloro(methyl)amino]propylamino]quinazolin-2-yl]methyl]piperazine-1-carbonyl]benzonitrile
CID 143397730
N-(4-chlorophenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809146
4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 58809774
N-(3,5-dimethoxyphenyl)-4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazine-1-carboxamide
CID 58809357

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 58809612) is [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CN(C)CCCNc1nc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is DWSFYILRXFTEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-33(2)12-6-11-30-24-21-9-3-4-10-22(21)31-23(32-24)18-34-13-15-35(16-14-34)25(36)19-7-5-8-20(17-19)26(27,28)29/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,30,31,32).
What are the key properties of [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 500.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58809612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).