2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide

C26H31N9O2 — CID 56953522

About 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide

2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide (PubChem CID 56953522) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide
• PubChem CID: 56953522
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide
• SMILES: CN(C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1)C(C)(C)C
• InChI: InChI=1S/C26H31N9O2/c1-25(2,3)34(5)21(36)15-35-14-17(12-31-35)22-32-23(33-37-22)26(4,18-6-7-18)19-8-9-20(28-13-19)16-10-29-24(27)30-11-16/h8-14,18H,6-7,15H2,1-5H3,(H2,27,29,30)/t26-/m1/s1
• InChIKey: WAELEOZNLJWSAW-AREMUKBSSA-N
• XLogP: 3.34
• TPSA: 141.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide?

The IUPAC name of 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide (CID 56953522) is 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide.

What is the SMILES notation for 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide?

The canonical SMILES for 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide is CN(C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1)C(C)(C)C.

What is the InChIKey of 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide?

The InChIKey is WAELEOZNLJWSAW-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-25(2,3)34(5)21(36)15-35-14-17(12-31-35)22-32-23(33-37-22)26(4,18-6-7-18)19-8-9-20(28-13-19)16-10-29-24(27)30-11-16/h8-14,18H,6-7,15H2,1-5H3,(H2,27,29,30)/t26-/m1/s1.

What are the key properties of 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide?

2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide has a molecular weight of 501.60 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(1R)-1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-tert-butyl-N-methylacetamide is sourced from PubChem (CID 56953522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).