6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one

C26H28N8O4 — CID 172814792

About 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one (PubChem CID 172814792) has the molecular formula C26H28N8O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 172814792
• Molecular Formula: C26H28N8O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.22
• IUPAC Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one
• SMILES: COCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)nc2n1C(C)C
• InChI: InChI=1S/C26H28N8O4/c1-16(2)34-24-18(26(36)33(34)15-37-3)9-10-22(32-24)31-23-11-20(19(12-27-23)25-28-14-29-38-25)30-21(13-35)17-7-5-4-6-8-17/h4-12,14,16,21,35H,13,15H2,1-3H3,(H2,27,30,31,32)/t21-/m1/s1
• InChIKey: SQZYIEUCKOBOQM-OAQYLSRUSA-N
• XLogP: 3.72
• TPSA: 145.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one?

The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one (CID 172814792) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one.

What is the SMILES notation for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one?

The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one is COCn1c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)nc2n1C(C)C.

What is the InChIKey of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one?

The InChIKey is SQZYIEUCKOBOQM-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N8O4/c1-16(2)34-24-18(26(36)33(34)15-37-3)9-10-22(32-24)31-23-11-20(19(12-27-23)25-28-14-29-38-25)30-21(13-35)17-7-5-4-6-8-17/h4-12,14,16,21,35H,13,15H2,1-3H3,(H2,27,30,31,32)/t21-/m1/s1.

What are the key properties of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one?

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one has a molecular weight of 516.56 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 172814792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).