3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile

C34H30Cl2N6 — CID 58809596

IUPAC3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)c1
InChIInChI=1S/C34H30Cl2N6/c35-28-12-8-26(9-13-28)33(27-10-14-29(36)15-11-27)42-18-16-41(17-19-42)23-32-39-31-7-2-1-6-30(31)34(40-32)38-22-25-5-3-4-24(20-25)21-37/h1-15,20,33H,16-19,22-23H2,(H,38,39,40)
InChIKeyGVBVRULZPJGZES-UHFFFAOYSA-N
MW593.56 g/mol
LogP7.33
Rot. Bonds8

About 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile

3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile (PubChem CID 58809596) has the molecular formula C34H30Cl2N6 and a molecular weight of 593.56 g/mol. Its IUPAC name is 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile
PubChem CID58809596
Molecular FormulaC34H30Cl2N6
Molecular Weight593.56 g/mol
Exact Mass592.19
IUPAC Name3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)c1
InChIInChI=1S/C34H30Cl2N6/c35-28-12-8-26(9-13-28)33(27-10-14-29(36)15-11-27)42-18-16-41(17-19-42)23-32-39-31-7-2-1-6-30(31)34(40-32)38-22-25-5-3-4-24(20-25)21-37/h1-15,20,33H,16-19,22-23H2,(H,38,39,40)
InChIKeyGVBVRULZPJGZES-UHFFFAOYSA-N
XLogP7.33
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile 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-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 58809678
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine
CID 143397385
3-[[4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 58809483
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-1,3-thiazolidine
CID 58809136
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline
CID 58809322
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline
CID 15984698
N'-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143397634
ethyl (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanoate
CID 15984851
3-[[2-(morpholin-4-ylmethyl)quinazolin-4-yl]sulfanylmethyl]benzonitrile
CID 30091308
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
CID 58809692
2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine
CID 89386403
2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline
CID 89386405

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile (CID 58809596) is 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile is N#Cc1cccc(CNc2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)c1.
What is the InChIKey of 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile?
The InChIKey is GVBVRULZPJGZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N6/c35-28-12-8-26(9-13-28)33(27-10-14-29(36)15-11-27)42-18-16-41(17-19-42)23-32-39-31-7-2-1-6-30(31)34(40-32)38-22-25-5-3-4-24(20-25)21-37/h1-15,20,33H,16-19,22-23H2,(H,38,39,40).
What are the key properties of 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile?
3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile has a molecular weight of 593.56 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 58809596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).