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

C29H36ClN7O — CID 129165750

IUPACN-[1-(3-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(NC(C)c3cccc(Cl)c3)c2c1
InChIInChI=1S/C29H36ClN7O/c1-19(22-7-6-8-24(30)17-22)31-28-25-18-23(27-20(2)34-38-21(27)3)9-10-26(25)32-29(33-28)37-15-13-36(14-16-37)12-11-35(4)5/h6-10,17-19H,11-16H2,1-5H3,(H,31,32,33)
InChIKeyJSIKYNTTYKKROP-UHFFFAOYSA-N
MW534.11 g/mol
LogP5.41
Rot. Bonds8

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

N-[1-(3-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (PubChem CID 129165750) has the molecular formula C29H36ClN7O and a molecular weight of 534.11 g/mol. Its IUPAC name is N-[1-(3-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-[1-(3-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
PubChem CID129165750
Molecular FormulaC29H36ClN7O
Molecular Weight534.11 g/mol
Exact Mass533.27
IUPAC NameN-[1-(3-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(NC(C)c3cccc(Cl)c3)c2c1
InChIInChI=1S/C29H36ClN7O/c1-19(22-7-6-8-24(30)17-22)31-28-25-18-23(27-20(2)34-38-21(27)3)9-10-26(25)32-29(33-28)37-15-13-36(14-16-37)12-11-35(4)5/h6-10,17-19H,11-16H2,1-5H3,(H,31,32,33)
InChIKeyJSIKYNTTYKKROP-UHFFFAOYSA-N
XLogP5.41
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.11
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-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-[1-(3-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (CID 129165750) is N-[1-(3-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-[1-(3-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-[1-(3-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(NC(C)c3cccc(Cl)c3)c2c1.
What is the InChIKey of N-[1-(3-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 JSIKYNTTYKKROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O/c1-19(22-7-6-8-24(30)17-22)31-28-25-18-23(27-20(2)34-38-21(27)3)9-10-26(25)32-29(33-28)37-15-13-36(14-16-37)12-11-35(4)5/h6-10,17-19H,11-16H2,1-5H3,(H,31,32,33).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
N-[1-(3-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 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-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 129165750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).