2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one

C31H33N9O3 — CID 175817223

About 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one

2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 175817223) has the molecular formula C31H33N9O3 and a molecular weight of 579.67 g/mol. Its IUPAC name is 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 175817223
• Molecular Formula: C31H33N9O3
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.27
• IUPAC Name: 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: C=CCN1Cc2nc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)ccc2C1=O
• InChI: InChI=1S/C31H33N9O3/c1-2-13-40-18-23-21(28(40)42)8-9-25(33-23)35-30-32-17-22(26(36-30)34-24(19-41)20-6-4-3-5-7-20)27-37-29(38-43-27)31-10-14-39(15-11-31)16-12-31/h2-9,17,24,41H,1,10-16,18-19H2,(H2,32,33,34,35,36)/t24-/m1/s1
• InChIKey: VRCCSUNTNJQKLA-XMMPIXPASA-N
• XLogP: 3.69
• TPSA: 145.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 175817223) is 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one is C=CCN1Cc2nc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)ccc2C1=O.

What is the InChIKey of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is VRCCSUNTNJQKLA-XMMPIXPASA-N. The full InChI is InChI=1S/C31H33N9O3/c1-2-13-40-18-23-21(28(40)42)8-9-25(33-23)35-30-32-17-22(26(36-30)34-24(19-41)20-6-4-3-5-7-20)27-37-29(38-43-27)31-10-14-39(15-11-31)16-12-31/h2-9,17,24,41H,1,10-16,18-19H2,(H2,32,33,34,35,36)/t24-/m1/s1.

What are the key properties of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one?

2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 579.67 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 175817223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).