6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one

C32H35N7O4 — CID 175921879

About 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one

6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one (PubChem CID 175921879) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one.

Molecular Properties

• Compound Name: 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one
• PubChem CID: 175921879
• Molecular Formula: C32H35N7O4
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.28
• IUPAC Name: 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one
• SMILES: CC1OC(=O)c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)cc2C1C
• InChI: InChI=1S/C32H35N7O4/c1-19-20(2)42-29(41)23-9-8-22(16-24(19)23)34-31-33-17-25(27(36-31)35-26(18-40)21-6-4-3-5-7-21)28-37-30(38-43-28)32-10-13-39(14-11-32)15-12-32/h3-9,16-17,19-20,26,40H,10-15,18H2,1-2H3,(H2,33,34,35,36)/t19?,20?,26-/m1/s1
• InChIKey: WKKJAEZVUIFYQK-XYVRPBRGSA-N
• XLogP: 4.82
• TPSA: 138.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one?

The IUPAC name of 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one (CID 175921879) is 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one.

What is the SMILES notation for 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one?

The canonical SMILES for 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one is CC1OC(=O)c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)cc2C1C.

What is the InChIKey of 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one?

The InChIKey is WKKJAEZVUIFYQK-XYVRPBRGSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-19-20(2)42-29(41)23-9-8-22(16-24(19)23)34-31-33-17-25(27(36-31)35-26(18-40)21-6-4-3-5-7-21)28-37-30(38-43-28)32-10-13-39(14-11-32)15-12-32/h3-9,16-17,19-20,26,40H,10-15,18H2,1-2H3,(H2,33,34,35,36)/t19?,20?,26-/m1/s1.

What are the key properties of 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one?

6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one has a molecular weight of 581.68 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 175921879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).