2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one

C30H32FN9O3 — CID 175817379

About 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-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)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 175817379) has the molecular formula C30H32FN9O3 and a molecular weight of 587.66 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)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-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)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 175817379
• Molecular Formula: C30H32FN9O3
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: [2H]C([2H])(O)[C@@H](Nc1nc(Nc2ccc3c(n2)C(C)(C)NC3=O)ncc1-c1nc(C23CCN(CC2)CC3)no1)c1ccc(F)cc1
• InChI: InChI=1S/C30H32FN9O3/c1-29(2)23-19(25(42)38-29)7-8-22(34-23)35-28-32-15-20(24(36-28)33-21(16-41)17-3-5-18(31)6-4-17)26-37-27(39-43-26)30-9-12-40(13-10-30)14-11-30/h3-8,15,21,41H,9-14,16H2,1-2H3,(H,38,42)(H2,32,33,34,35,36)/t21-/m1/s1/i16D2
• InChIKey: LMURCZGXTCPRED-WJDYSQALSA-N
• XLogP: 3.67
• TPSA: 154.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-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)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one (CID 175817379) is 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-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)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-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)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one is [2H]C([2H])(O)[C@@H](Nc1nc(Nc2ccc3c(n2)C(C)(C)NC3=O)ncc1-c1nc(C23CCN(CC2)CC3)no1)c1ccc(F)cc1.

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

The InChIKey is LMURCZGXTCPRED-WJDYSQALSA-N. The full InChI is InChI=1S/C30H32FN9O3/c1-29(2)23-19(25(42)38-29)7-8-22(34-23)35-28-32-15-20(24(36-28)33-21(16-41)17-3-5-18(31)6-4-17)26-37-27(39-43-26)30-9-12-40(13-10-30)14-11-30/h3-8,15,21,41H,9-14,16H2,1-2H3,(H,38,42)(H2,32,33,34,35,36)/t21-/m1/s1/i16D2.

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)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-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)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 587.66 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 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)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 175817379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).