N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

C21H24FN7O5S — CID 25053253

IUPACN-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
SMILESCC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)c(F)c4)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-14-4-5-16(15(22)10-14)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)
InChIKeyPTKUOLRNYVRZEL-UHFFFAOYSA-N
MW505.53 g/mol
LogP3.56
Rot. Bonds7

About N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine (PubChem CID 25053253) has the molecular formula C21H24FN7O5S and a molecular weight of 505.53 g/mol. Its IUPAC name is N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
PubChem CID25053253
Molecular FormulaC21H24FN7O5S
Molecular Weight505.53 g/mol
Exact Mass505.15
IUPAC NameN-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
SMILESCC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)c(F)c4)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-14-4-5-16(15(22)10-14)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)
InChIKeyPTKUOLRNYVRZEL-UHFFFAOYSA-N
XLogP3.56
TPSA157.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine (CID 25053253) is N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine is CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)c(F)c4)c3[N+](=O)[O-])CC2)n1.
What is the InChIKey of N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is PTKUOLRNYVRZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-14-4-5-16(15(22)10-14)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25).
What are the key properties of N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine?
N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 505.53 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 25053253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).