4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane

C28H41N7 — CID 143397570

IUPAC4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane
SMILESCC.CN(C)CCCNc1nc(CN2CCN(CC3C=CC(C#N)=CC3)CC2)nc2ccccc12
InChIInChI=1S/C26H35N7.C2H6/c1-31(2)13-5-12-28-26-23-6-3-4-7-24(23)29-25(30-26)20-33-16-14-32(15-17-33)19-22-10-8-21(18-27)9-11-22;1-2/h3-4,6-10,22H,5,11-17,19-20H2,1-2H3,(H,28,29,30);1-2H3
InChIKeyHKLGXCHTDGUSKV-UHFFFAOYSA-N
MW475.69 g/mol
LogP4.16
Rot. Bonds9

About 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane

4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane (PubChem CID 143397570) has the molecular formula C28H41N7 and a molecular weight of 475.69 g/mol. Its IUPAC name is 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane.

Molecular Properties

Compound Name4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane
PubChem CID143397570
Molecular FormulaC28H41N7
Molecular Weight475.69 g/mol
Exact Mass475.34
IUPAC Name4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane
SMILESCC.CN(C)CCCNc1nc(CN2CCN(CC3C=CC(C#N)=CC3)CC2)nc2ccccc12
InChIInChI=1S/C26H35N7.C2H6/c1-31(2)13-5-12-28-26-23-6-3-4-7-24(23)29-25(30-26)20-33-16-14-32(15-17-33)19-22-10-8-21(18-27)9-11-22;1-2/h3-4,6-10,22H,5,11-17,19-20H2,1-2H3,(H,28,29,30);1-2H3
InChIKeyHKLGXCHTDGUSKV-UHFFFAOYSA-N
XLogP4.16
TPSA71.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.69
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]-2,3-dihydrofuran-5-yl]methanol
CID 71221712
3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 58809483
CID 89386434
CID 89386434
N-[2-[[4-(2,2-diphenylethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809144
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-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58809609
1-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 15985034
N-[2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 58808972
[4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 58809654
methyl 4-[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]-4-oxobutanoate
CID 58809356
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane?
The IUPAC name of 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane (CID 143397570) is 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane.
What is the SMILES notation for 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane?
The canonical SMILES for 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane is CC.CN(C)CCCNc1nc(CN2CCN(CC3C=CC(C#N)=CC3)CC2)nc2ccccc12.
What is the InChIKey of 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane?
The InChIKey is HKLGXCHTDGUSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7.C2H6/c1-31(2)13-5-12-28-26-23-6-3-4-7-24(23)29-25(30-26)20-33-16-14-32(15-17-33)19-22-10-8-21(18-27)9-11-22;1-2/h3-4,6-10,22H,5,11-17,19-20H2,1-2H3,(H,28,29,30);1-2H3.
What are the key properties of 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane?
4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane has a molecular weight of 475.69 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]cyclohexa-1,5-diene-1-carbonitrile;ethane is sourced from PubChem (CID 143397570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).