6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine

C22H25N7O5S — CID 25053111

About 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine

6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 25053111) has the molecular formula C22H25N7O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
• PubChem CID: 25053111
• Molecular Formula: C22H25N7O5S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.16
• IUPAC Name: 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
• SMILES: CS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(CC5CC5)no4)CC3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C22H25N7O5S/c1-35(32,33)17-6-4-16(5-7-17)25-20-19(29(30)31)21(24-13-23-20)28-10-8-15(9-11-28)22-26-18(27-34-22)12-14-2-3-14/h4-7,13-15H,2-3,8-12H2,1H3,(H,23,24,25)
• InChIKey: FKWBGWZLMJQVTH-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 157.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?

The IUPAC name of 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine (CID 25053111) is 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine.

What is the SMILES notation for 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?

The canonical SMILES for 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(CC5CC5)no4)CC3)c2[N+](=O)[O-])cc1.

What is the InChIKey of 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?

The InChIKey is FKWBGWZLMJQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O5S/c1-35(32,33)17-6-4-16(5-7-17)25-20-19(29(30)31)21(24-13-23-20)28-10-8-15(9-11-28)22-26-18(27-34-22)12-14-2-3-14/h4-7,13-15H,2-3,8-12H2,1H3,(H,23,24,25).

What are the key properties of 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?

6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 499.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 25053111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).