3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile

C26H33N7 — CID 58809483

IUPAC3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
SMILESCN(C)CCCNc1nc(CN2CCN(Cc3cccc(C#N)c3)CC2)nc2ccccc12
InChIInChI=1S/C26H33N7/c1-31(2)12-6-11-28-26-23-9-3-4-10-24(23)29-25(30-26)20-33-15-13-32(14-16-33)19-22-8-5-7-21(17-22)18-27/h3-5,7-10,17H,6,11-16,19-20H2,1-2H3,(H,28,29,30)
InChIKeyBEQWLILFQLRIQN-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.18
Rot. Bonds9

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

3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 58809483) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is 3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID58809483
Molecular FormulaC26H33N7
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
SMILESCN(C)CCCNc1nc(CN2CCN(Cc3cccc(C#N)c3)CC2)nc2ccccc12
InChIInChI=1S/C26H33N7/c1-31(2)12-6-11-28-26-23-9-3-4-10-24(23)29-25(30-26)20-33-15-13-32(14-16-33)19-22-8-5-7-21(17-22)18-27/h3-5,7-10,17H,6,11-16,19-20H2,1-2H3,(H,28,29,30)
InChIKeyBEQWLILFQLRIQN-UHFFFAOYSA-N
XLogP3.18
TPSA71.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile (CID 58809483) is 3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile is CN(C)CCCNc1nc(CN2CCN(Cc3cccc(C#N)c3)CC2)nc2ccccc12.
What is the InChIKey of 3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is BEQWLILFQLRIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7/c1-31(2)12-6-11-28-26-23-9-3-4-10-24(23)29-25(30-26)20-33-15-13-32(14-16-33)19-22-8-5-7-21(17-22)18-27/h3-5,7-10,17H,6,11-16,19-20H2,1-2H3,(H,28,29,30).
What are the key properties of 3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile?
3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 443.60 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58809483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).