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

C27H30N8O4 — CID 172816454

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

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-1-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 172816454) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-1-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-1-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 172816454
• Molecular Formula: C27H30N8O4
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.24
• IUPAC Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-1-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one
• SMILES: CC(C)n1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(C(C)(C)O)o4)cn3)nc21
• InChI: InChI=1S/C27H30N8O4/c1-15(2)35-23-17(24(37)34-35)10-11-21(31-23)30-22-12-19(29-20(14-36)16-8-6-5-7-9-16)18(13-28-22)25-32-33-26(39-25)27(3,4)38/h5-13,15,20,36,38H,14H2,1-4H3,(H,34,37)(H2,28,29,30,31)/t20-/m1/s1
• InChIKey: SWIXFYPGXWZWGT-HXUWFJFHSA-N
• XLogP: 3.87
• TPSA: 167.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-1-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one (CID 172816454) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-1-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one.

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

The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-1-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one is CC(C)n1[nH]c(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(C(C)(C)O)o4)cn3)nc21.

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

The InChIKey is SWIXFYPGXWZWGT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-15(2)35-23-17(24(37)34-35)10-11-21(31-23)30-22-12-19(29-20(14-36)16-8-6-5-7-9-16)18(13-28-22)25-32-33-26(39-25)27(3,4)38/h5-13,15,20,36,38H,14H2,1-4H3,(H,34,37)(H2,28,29,30,31)/t20-/m1/s1.

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

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-1-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 530.59 g/mol, XLogP of 3.87, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-1-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 172816454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).