4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine

C18H17FN8O — CID 133465070

IUPAC4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
SMILESNc1nc(NCCCc2nc(-c3ccc(F)cc3)no2)cc(-n2cccn2)n1
InChIInChI=1S/C18H17FN8O/c19-13-6-4-12(5-7-13)17-25-16(28-26-17)3-1-8-21-14-11-15(24-18(20)23-14)27-10-2-9-22-27/h2,4-7,9-11H,1,3,8H2,(H3,20,21,23,24)
InChIKeyLCKBIQQDDCRRBV-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.48
Rot. Bonds7

About 4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine

4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine (PubChem CID 133465070) has the molecular formula C18H17FN8O and a molecular weight of 380.39 g/mol. Its IUPAC name is 4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
PubChem CID133465070
Molecular FormulaC18H17FN8O
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
SMILESNc1nc(NCCCc2nc(-c3ccc(F)cc3)no2)cc(-n2cccn2)n1
InChIInChI=1S/C18H17FN8O/c19-13-6-4-12(5-7-13)17-25-16(28-26-17)3-1-8-21-14-11-15(24-18(20)23-14)27-10-2-9-22-27/h2,4-7,9-11H,1,3,8H2,(H3,20,21,23,24)
InChIKeyLCKBIQQDDCRRBV-UHFFFAOYSA-N
XLogP2.48
TPSA120.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]pyridine-3-carbonitrile
CID 133465110
3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile
CID 133465072
5-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-methylpyridin-2-amine
CID 133465031
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 133465108
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylpyrimidin-2-amine
CID 133464996
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 133465033
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-methylpyrimidin-2-amine
CID 133465113
5-ethyl-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133465006
6-chloro-3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]pyridazine-4-carboxamide
CID 133465063
6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-N-methylpyridazine-3-carboxamide
CID 133464990
6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137257511
6-pyrazol-1-yl-4-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
CID 166306983

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine (CID 133465070) is 4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine is Nc1nc(NCCCc2nc(-c3ccc(F)cc3)no2)cc(-n2cccn2)n1.
What is the InChIKey of 4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
The InChIKey is LCKBIQQDDCRRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8O/c19-13-6-4-12(5-7-13)17-25-16(28-26-17)3-1-8-21-14-11-15(24-18(20)23-14)27-10-2-9-22-27/h2,4-7,9-11H,1,3,8H2,(H3,20,21,23,24).
What are the key properties of 4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine?
4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine has a molecular weight of 380.39 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 133465070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).