2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine

C24H26FN7O — CID 78898819

IUPAC2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine
SMILESCc1cc(-c2noc(C(C)N3CCN(Cc4nc(N)c5ccccc5n4)CC3)n2)ccc1F
InChIInChI=1S/C24H26FN7O/c1-15-13-17(7-8-19(15)25)23-29-24(33-30-23)16(2)32-11-9-31(10-12-32)14-21-27-20-6-4-3-5-18(20)22(26)28-21/h3-8,13,16H,9-12,14H2,1-2H3,(H2,26,27,28)
InChIKeyJQTQHRKCERFDKB-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.59
Rot. Bonds5

About 2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine

2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine (PubChem CID 78898819) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine
PubChem CID78898819
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC Name2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine
SMILESCc1cc(-c2noc(C(C)N3CCN(Cc4nc(N)c5ccccc5n4)CC3)n2)ccc1F
InChIInChI=1S/C24H26FN7O/c1-15-13-17(7-8-19(15)25)23-29-24(33-30-23)16(2)32-11-9-31(10-12-32)14-21-27-20-6-4-3-5-18(20)22(26)28-21/h3-8,13,16H,9-12,14H2,1-2H3,(H2,26,27,28)
InChIKeyJQTQHRKCERFDKB-UHFFFAOYSA-N
XLogP3.59
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine?
The IUPAC name of 2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine (CID 78898819) is 2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine?
The canonical SMILES for 2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine is Cc1cc(-c2noc(C(C)N3CCN(Cc4nc(N)c5ccccc5n4)CC3)n2)ccc1F.
What is the InChIKey of 2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine?
The InChIKey is JQTQHRKCERFDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-15-13-17(7-8-19(15)25)23-29-24(33-30-23)16(2)32-11-9-31(10-12-32)14-21-27-20-6-4-3-5-18(20)22(26)28-21/h3-8,13,16H,9-12,14H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine?
2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine has a molecular weight of 447.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine is sourced from PubChem (CID 78898819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).