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

C27H32ClN7O — CID 129165698

IUPACN-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine
SMILESCc1nocc1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C27H32ClN7O/c1-19-24(18-36-32-19)21-7-8-25-23(16-21)26(29-17-20-5-4-6-22(28)15-20)31-27(30-25)35-13-11-34(12-14-35)10-9-33(2)3/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,29,30,31)
InChIKeyWBPYODCTEXDXIE-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.54
Rot. Bonds8

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

N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine (PubChem CID 129165698) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine
PubChem CID129165698
Molecular FormulaC27H32ClN7O
Molecular Weight506.05 g/mol
Exact Mass505.24
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine
SMILESCc1nocc1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C27H32ClN7O/c1-19-24(18-36-32-19)21-7-8-25-23(16-21)26(29-17-20-5-4-6-22(28)15-20)31-27(30-25)35-13-11-34(12-14-35)10-9-33(2)3/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,29,30,31)
InChIKeyWBPYODCTEXDXIE-UHFFFAOYSA-N
XLogP4.54
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine (CID 129165698) is N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine is Cc1nocc1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The InChIKey is WBPYODCTEXDXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O/c1-19-24(18-36-32-19)21-7-8-25-23(16-21)26(29-17-20-5-4-6-22(28)15-20)31-27(30-25)35-13-11-34(12-14-35)10-9-33(2)3/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,29,30,31).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine?
N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine has a molecular weight of 506.05 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3-methyl-1,2-oxazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 129165698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).