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

C28H34ClN7O — CID 129165906

IUPACN-[(4-chlorophenyl)methyl]-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(NCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C28H34ClN7O/c1-19-26(20(2)37-33-19)22-7-10-25-24(17-22)27(30-18-21-5-8-23(29)9-6-21)32-28(31-25)36-15-13-35(14-16-36)12-11-34(3)4/h5-10,17H,11-16,18H2,1-4H3,(H,30,31,32)
InChIKeyVWRHHXDTHKPDLV-UHFFFAOYSA-N
MW520.08 g/mol
LogP4.85
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (PubChem CID 129165906) has the molecular formula C28H34ClN7O and a molecular weight of 520.08 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
PubChem CID129165906
Molecular FormulaC28H34ClN7O
Molecular Weight520.08 g/mol
Exact Mass519.25
IUPAC NameN-[(4-chlorophenyl)methyl]-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(NCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C28H34ClN7O/c1-19-26(20(2)37-33-19)22-7-10-25-24(17-22)27(30-18-21-5-8-23(29)9-6-21)32-28(31-25)36-15-13-35(14-16-36)12-11-34(3)4/h5-10,17H,11-16,18H2,1-4H3,(H,30,31,32)
InChIKeyVWRHHXDTHKPDLV-UHFFFAOYSA-N
XLogP4.85
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.08
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (CID 129165906) is N-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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(NCc3ccc(Cl)cc3)c2c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The InChIKey is VWRHHXDTHKPDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O/c1-19-26(20(2)37-33-19)22-7-10-25-24(17-22)27(30-18-21-5-8-23(29)9-6-21)32-28(31-25)36-15-13-35(14-16-36)12-11-34(3)4/h5-10,17H,11-16,18H2,1-4H3,(H,30,31,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
N-[(4-chlorophenyl)methyl]-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 520.08 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-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 129165906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).