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-(3-methoxypyrrolidin-1-yl)ethanone

C26H31N9O3 — CID 56952668

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-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-1-yl)ethanone (PubChem CID 56952668) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 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-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-1-yl)ethanone
• PubChem CID: 56952668
• Molecular Formula: C26H31N9O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.25
• 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-(3-methoxypyrrolidin-1-yl)ethanone
• SMILES: COC1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)nc4)C(C)C)no3)cn2)C1
• InChI: InChI=1S/C26H31N9O3/c1-16(2)26(3,19-5-6-21(28-12-19)17-9-29-25(27)30-10-17)24-32-23(38-33-24)18-11-31-35(13-18)15-22(36)34-8-7-20(14-34)37-4/h5-6,9-13,16,20H,7-8,14-15H2,1-4H3,(H2,27,29,30)/t20?,26-/m1/s1
• InChIKey: ZEFXUNKRTQQHNR-NBXNUCLWSA-N
• XLogP: 2.58
• TPSA: 150.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.58
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-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-1-yl)ethanone (CID 56952668) 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-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-1-yl)ethanone is COC1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)nc4)C(C)C)no3)cn2)C1.

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-(3-methoxypyrrolidin-1-yl)ethanone?

The InChIKey is ZEFXUNKRTQQHNR-NBXNUCLWSA-N. The full InChI is InChI=1S/C26H31N9O3/c1-16(2)26(3,19-5-6-21(28-12-19)17-9-29-25(27)30-10-17)24-32-23(38-33-24)18-11-31-35(13-18)15-22(36)34-8-7-20(14-34)37-4/h5-6,9-13,16,20H,7-8,14-15H2,1-4H3,(H2,27,29,30)/t20?,26-/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-(3-methoxypyrrolidin-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-(3-methoxypyrrolidin-1-yl)ethanone has a molecular weight of 517.59 g/mol, XLogP of 2.58, 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-(3-methoxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 56952668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).