2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide

C25H28N8O2 — CID 123399625

About 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 123399625) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide
• PubChem CID: 123399625
• Molecular Formula: C25H28N8O2
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.23
• IUPAC Name: 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide
• SMILES: CNc1ncc(-c2ccc(C(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)c(C)n1
• InChI: InChI=1S/C25H28N8O2/c1-15-20(12-27-25(26-2)29-15)16-5-7-17(8-6-16)22(18-9-10-18)23-30-24(35-31-23)19-11-28-33(13-19)14-21(34)32(3)4/h5-8,11-13,18,22H,9-10,14H2,1-4H3,(H,26,27,29)
• InChIKey: JSZWCAOOYLUVFA-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 114.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 123399625) is 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide is CNc1ncc(-c2ccc(C(c3noc(-c4cnn(CC(=O)N(C)C)c4)n3)C3CC3)cc2)c(C)n1.

What is the InChIKey of 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?

The InChIKey is JSZWCAOOYLUVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-15-20(12-27-25(26-2)29-15)16-5-7-17(8-6-16)22(18-9-10-18)23-30-24(35-31-23)19-11-28-33(13-19)14-21(34)32(3)4/h5-8,11-13,18,22H,9-10,14H2,1-4H3,(H,26,27,29).

What are the key properties of 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide?

2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 472.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[cyclopropyl-[4-[4-methyl-2-(methylamino)pyrimidin-5-yl]phenyl]methyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 123399625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).