2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline

C32H36Cl2N6 — CID 58809322

IUPAC2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline
SMILESCN1CCCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)CC1
InChIInChI=1S/C32H36Cl2N6/c1-37-15-4-16-40(20-17-37)32-28-5-2-3-6-29(28)35-30(36-32)23-38-18-21-39(22-19-38)31(24-7-11-26(33)12-8-24)25-9-13-27(34)14-10-25/h2-3,5-14,31H,4,15-23H2,1H3
InChIKeyQEZRTKYIMZHGDD-UHFFFAOYSA-N
MW575.59 g/mol
LogP5.99
Rot. Bonds6

About 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline

2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline (PubChem CID 58809322) has the molecular formula C32H36Cl2N6 and a molecular weight of 575.59 g/mol. Its IUPAC name is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline.

Molecular Properties

Compound Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline
PubChem CID58809322
Molecular FormulaC32H36Cl2N6
Molecular Weight575.59 g/mol
Exact Mass574.24
IUPAC Name2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline
SMILESCN1CCCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)CC1
InChIInChI=1S/C32H36Cl2N6/c1-37-15-4-16-40(20-17-37)32-28-5-2-3-6-29(28)35-30(36-32)23-38-18-21-39(22-19-38)31(24-7-11-26(33)12-8-24)25-9-13-27(34)14-10-25/h2-3,5-14,31H,4,15-23H2,1H3
InChIKeyQEZRTKYIMZHGDD-UHFFFAOYSA-N
XLogP5.99
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline with MolForge

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Related Compounds

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-[(3S)-3-propan-2-ylpyrrolidin-1-yl]quinazoline
CID 15984698
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
3-[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]oxy-N,N-dimethylpropan-1-amine
CID 58809692
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline
CID 143396975
2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline
CID 89386405
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-[3-(4,5-dihydroimidazol-1-yl)propyl]quinazolin-4-amine
CID 143397385
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 58809678
2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine
CID 89386403
3-[[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]methyl]benzonitrile
CID 58809596
1-[bis(4-chlorophenyl)methyl]-4-methylpiperazine;dihydrochloride
CID 3065514
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 34700412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline?
The IUPAC name of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline (CID 58809322) is 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline.
What is the SMILES notation for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline?
The canonical SMILES for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline is CN1CCCN(c2nc(CN3CCN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)nc3ccccc23)CC1.
What is the InChIKey of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline?
The InChIKey is QEZRTKYIMZHGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N6/c1-37-15-4-16-40(20-17-37)32-28-5-2-3-6-29(28)35-30(36-32)23-38-18-21-39(22-19-38)31(24-7-11-26(33)12-8-24)25-9-13-27(34)14-10-25/h2-3,5-14,31H,4,15-23H2,1H3.
What are the key properties of 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline?
2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline has a molecular weight of 575.59 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(4-methyl-1,4-diazepan-1-yl)quinazoline is sourced from PubChem (CID 58809322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).