1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone

C28H27ClN4O — CID 4688099

IUPAC1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3nc(CCc4ccccc4)nc4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C28H27ClN4O/c1-20(34)22-8-11-24(12-9-22)32-15-17-33(18-16-32)28-25-19-23(29)10-13-26(25)30-27(31-28)14-7-21-5-3-2-4-6-21/h2-6,8-13,19H,7,14-18H2,1H3
InChIKeyBRLHTFMIUANNDM-UHFFFAOYSA-N
MW471.00 g/mol
LogP5.60
Rot. Bonds6

About 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone (PubChem CID 4688099) has the molecular formula C28H27ClN4O and a molecular weight of 471.00 g/mol. Its IUPAC name is 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone
PubChem CID4688099
Molecular FormulaC28H27ClN4O
Molecular Weight471.00 g/mol
Exact Mass470.19
IUPAC Name1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3nc(CCc4ccccc4)nc4ccc(Cl)cc34)CC2)cc1
InChIInChI=1S/C28H27ClN4O/c1-20(34)22-8-11-24(12-9-22)32-15-17-33(18-16-32)28-25-19-23(29)10-13-26(25)30-27(31-28)14-7-21-5-3-2-4-6-21/h2-6,8-13,19H,7,14-18H2,1H3
InChIKeyBRLHTFMIUANNDM-UHFFFAOYSA-N
XLogP5.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone (CID 4688099) is 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3nc(CCc4ccccc4)nc4ccc(Cl)cc34)CC2)cc1.
What is the InChIKey of 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is BRLHTFMIUANNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O/c1-20(34)22-8-11-24(12-9-22)32-15-17-33(18-16-32)28-25-19-23(29)10-13-26(25)30-27(31-28)14-7-21-5-3-2-4-6-21/h2-6,8-13,19H,7,14-18H2,1H3.
What are the key properties of 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 471.00 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 4688099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).