N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine

C28H34ClN7O — CID 129165926

IUPACN-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2c(NCc3cccc(Cl)c3)nc(N3CCN(CCN(C)C)CC3)nc2c1
InChIInChI=1S/C28H34ClN7O/c1-19-26(20(2)37-33-19)22-8-9-24-25(17-22)31-28(36-14-12-35(13-15-36)11-10-34(3)4)32-27(24)30-18-21-6-5-7-23(29)16-21/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,31,32)
InChIKeyCFYRYKWYJZVGTA-UHFFFAOYSA-N
MW520.08 g/mol
LogP4.85
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine

N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (PubChem CID 129165926) has the molecular formula C28H34ClN7O and a molecular weight of 520.08 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
PubChem CID129165926
Molecular FormulaC28H34ClN7O
Molecular Weight520.08 g/mol
Exact Mass519.25
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2c(NCc3cccc(Cl)c3)nc(N3CCN(CCN(C)C)CC3)nc2c1
InChIInChI=1S/C28H34ClN7O/c1-19-26(20(2)37-33-19)22-8-9-24-25(17-22)31-28(36-14-12-35(13-15-36)11-10-34(3)4)32-27(24)30-18-21-6-5-7-23(29)16-21/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,31,32)
InChIKeyCFYRYKWYJZVGTA-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-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (CID 129165926) is N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-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]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine is Cc1noc(C)c1-c1ccc2c(NCc3cccc(Cl)c3)nc(N3CCN(CCN(C)C)CC3)nc2c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
The InChIKey is CFYRYKWYJZVGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O/c1-19-26(20(2)37-33-19)22-8-9-24-25(17-22)31-28(36-14-12-35(13-15-36)11-10-34(3)4)32-27(24)30-18-21-6-5-7-23(29)16-21/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,31,32).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?
N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(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-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 129165926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).