N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine

C29H36ClN7O — CID 129165815

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C29H36ClN7O/c1-20-27(21(2)38-34-20)23-7-10-26-25(19-23)28(31-12-11-22-5-8-24(30)9-6-22)33-29(32-26)37-17-15-36(16-18-37)14-13-35(3)4/h5-10,19H,11-18H2,1-4H3,(H,31,32,33)
InChIKeyIWVYXOFWBNYJNU-UHFFFAOYSA-N
MW534.11 g/mol
LogP4.89
Rot. Bonds9

About N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine

N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (PubChem CID 129165815) has the molecular formula C29H36ClN7O and a molecular weight of 534.11 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
PubChem CID129165815
Molecular FormulaC29H36ClN7O
Molecular Weight534.11 g/mol
Exact Mass533.27
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C29H36ClN7O/c1-20-27(21(2)38-34-20)23-7-10-26-25(19-23)28(31-12-11-22-5-8-24(30)9-6-22)33-29(32-26)37-17-15-36(16-18-37)14-13-35(3)4/h5-10,19H,11-18H2,1-4H3,(H,31,32,33)
InChIKeyIWVYXOFWBNYJNU-UHFFFAOYSA-N
XLogP4.89
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.11
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine 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 N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (CID 129165815) is N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine is Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCCc3ccc(Cl)cc3)c2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The InChIKey is IWVYXOFWBNYJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O/c1-20-27(21(2)38-34-20)23-7-10-26-25(19-23)28(31-12-11-22-5-8-24(30)9-6-22)33-29(32-26)37-17-15-36(16-18-37)14-13-35(3)4/h5-10,19H,11-18H2,1-4H3,(H,31,32,33).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine has a molecular weight of 534.11 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 129165815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).