3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane

C48H54N16O2 — CID 158232661

About 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane

3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane (PubChem CID 158232661) has the molecular formula C48H54N16O2 and a molecular weight of 887.07 g/mol. Its IUPAC name is 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane.

Molecular Properties

• Compound Name: 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane
• PubChem CID: 158232661
• Molecular Formula: C48H54N16O2
• Molecular Weight: 887.07 g/mol
• Exact Mass: 886.46
• IUPAC Name: 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane
• SMILES: C.C.Cc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3noc(-c4cnn(C)c4)n3)C3CC3)cn2)cn1.Cn1cc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1
• InChI: InChI=1S/C26H26N8O.C20H20N8O.2CH4/c1-16-5-6-17(2)34(16)25-28-11-18(12-29-25)22-10-9-21(14-27-22)26(3,20-7-8-20)24-31-23(35-32-24)19-13-30-33(4)15-19;1-20(14-3-4-14,18-26-17(29-27-18)13-9-25-28(2)11-13)15-5-6-16(22-10-15)12-7-23-19(21)24-8-12;;/h5-6,9-15,20H,7-8H2,1-4H3;5-11,14H,3-4H2,1-2H3,(H2,21,23,24);2*1H4
• InChIKey: GEOLZFFEJJPWEG-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 221.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.07
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane?

The IUPAC name of 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane (CID 158232661) is 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane.

What is the SMILES notation for 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane?

The canonical SMILES for 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane is C.C.Cc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3noc(-c4cnn(C)c4)n3)C3CC3)cn2)cn1.Cn1cc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1.

What is the InChIKey of 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane?

The InChIKey is GEOLZFFEJJPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O.C20H20N8O.2CH4/c1-16-5-6-17(2)34(16)25-28-11-18(12-29-25)22-10-9-21(14-27-22)26(3,20-7-8-20)24-31-23(35-32-24)19-13-30-33(4)15-19;1-20(14-3-4-14,18-26-17(29-27-18)13-9-25-28(2)11-13)15-5-6-16(22-10-15)12-7-23-19(21)24-8-12;;/h5-6,9-15,20H,7-8H2,1-4H3;5-11,14H,3-4H2,1-2H3,(H2,21,23,24);2*1H4.

What are the key properties of 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane?

3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane has a molecular weight of 887.07 g/mol, XLogP of 8.34, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-cyclopropyl-1-[6-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]-3-pyridinyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[5-[1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]pyrimidin-2-amine;methane is sourced from PubChem (CID 158232661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).