2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone

C27H33N9O3 — CID 56952767

About 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone

2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone (PubChem CID 56952767) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone
• PubChem CID: 56952767
• Molecular Formula: C27H33N9O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.27
• IUPAC Name: 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone
• SMILES: COC1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)nc4)C(C)C)no3)cn2)CC1
• InChI: InChI=1S/C27H33N9O3/c1-17(2)27(3,20-5-6-22(29-14-20)18-11-30-26(28)31-12-18)25-33-24(39-34-25)19-13-32-36(15-19)16-23(37)35-9-7-21(38-4)8-10-35/h5-6,11-15,17,21H,7-10,16H2,1-4H3,(H2,28,30,31)/t27-/m1/s1
• InChIKey: BSLHVNNTFSWVAT-HHHXNRCGSA-N
• XLogP: 2.97
• TPSA: 150.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone?

The IUPAC name of 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone (CID 56952767) is 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone?

The canonical SMILES for 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone is COC1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)nc4)C(C)C)no3)cn2)CC1.

What is the InChIKey of 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone?

The InChIKey is BSLHVNNTFSWVAT-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-17(2)27(3,20-5-6-22(29-14-20)18-11-30-26(28)31-12-18)25-33-24(39-34-25)19-13-32-36(15-19)16-23(37)35-9-7-21(38-4)8-10-35/h5-6,11-15,17,21H,7-10,16H2,1-4H3,(H2,28,30,31)/t27-/m1/s1.

What are the key properties of 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone?

2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone has a molecular weight of 531.62 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(2R)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-(4-methoxypiperidin-1-yl)ethanone is sourced from PubChem (CID 56952767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).