N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine

C21H25FN6O — CID 133465108

IUPACN-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
SMILESCC1CCCN(c2cc(NCCCc3nc(-c4ccc(F)cc4)no3)ncn2)C1
InChIInChI=1S/C21H25FN6O/c1-15-4-3-11-28(13-15)19-12-18(24-14-25-19)23-10-2-5-20-26-21(27-29-20)16-6-8-17(22)9-7-16/h6-9,12,14-15H,2-5,10-11,13H2,1H3,(H,23,24,25)
InChIKeyMMVJHQGYLWSPHN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.95
Rot. Bonds7

About N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine

N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine (PubChem CID 133465108) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
PubChem CID133465108
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC NameN-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
SMILESCC1CCCN(c2cc(NCCCc3nc(-c4ccc(F)cc4)no3)ncn2)C1
InChIInChI=1S/C21H25FN6O/c1-15-4-3-11-28(13-15)19-12-18(24-14-25-19)23-10-2-5-20-26-21(27-29-20)16-6-8-17(22)9-7-16/h6-9,12,14-15H,2-5,10-11,13H2,1H3,(H,23,24,25)
InChIKeyMMVJHQGYLWSPHN-UHFFFAOYSA-N
XLogP3.95
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112855144
3-(4-tert-butylphenyl)-5-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 110278172
N-[3-(1H-benzimidazol-2-yl)propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 133359380
N-(3-methylbutyl)-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112863983
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856719
[1-[6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133305982
4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 133465070
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
5-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-methylpyridin-2-amine
CID 133465031
4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330739
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylpyrimidin-2-amine
CID 133464996

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine (CID 133465108) is N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine is CC1CCCN(c2cc(NCCCc3nc(-c4ccc(F)cc4)no3)ncn2)C1.
What is the InChIKey of N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine?
The InChIKey is MMVJHQGYLWSPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-15-4-3-11-28(13-15)19-12-18(24-14-25-19)23-10-2-5-20-26-21(27-29-20)16-6-8-17(22)9-7-16/h6-9,12,14-15H,2-5,10-11,13H2,1H3,(H,23,24,25).
What are the key properties of N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine?
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine has a molecular weight of 396.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-(3-methylpiperidin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 133465108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).