(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

C22H22N8O4 — CID 170326743

About (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170326743) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
• PubChem CID: 170326743
• Molecular Formula: C22H22N8O4
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.18
• IUPAC Name: (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
• SMILES: Cc1noc([C@H](C)Nc2nccc(-c3cccc(-c4cc([C@]5(O)CCN(C)C5=O)on4)n3)n2)n1
• InChI: InChI=1S/C22H22N8O4/c1-12(19-25-13(2)28-34-19)24-21-23-9-7-16(27-21)14-5-4-6-15(26-14)17-11-18(33-29-17)22(32)8-10-30(3)20(22)31/h4-7,9,11-12,32H,8,10H2,1-3H3,(H,23,24,27)/t12-,22+/m0/s1
• InChIKey: NVPRUGFSAPYOHX-AMXDTQDGSA-N
• XLogP: 2.11
• TPSA: 156.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170326743) is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is Cc1noc([C@H](C)Nc2nccc(-c3cccc(-c4cc([C@]5(O)CCN(C)C5=O)on4)n3)n2)n1.

What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

The InChIKey is NVPRUGFSAPYOHX-AMXDTQDGSA-N. The full InChI is InChI=1S/C22H22N8O4/c1-12(19-25-13(2)28-34-19)24-21-23-9-7-16(27-21)14-5-4-6-15(26-14)17-11-18(33-29-17)22(32)8-10-30(3)20(22)31/h4-7,9,11-12,32H,8,10H2,1-3H3,(H,23,24,27)/t12-,22+/m0/s1.

What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?

(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 462.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170326743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).