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

C27H30N8O4 — CID 172730582

About 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one (PubChem CID 172730582) 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-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one
• PubChem CID: 172730582
• 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-methyl-1,3,4-oxadiazol-2-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(-c4nnc(C)o4)cn3)nc2n1C(C)C
• InChI: InChI=1S/C27H30N8O4/c1-16(2)35-25-19(27(37)34(35)15-38-4)10-11-23(31-25)30-24-12-21(20(13-28-24)26-33-32-17(3)39-26)29-22(14-36)18-8-6-5-7-9-18/h5-13,16,22,36H,14-15H2,1-4H3,(H2,28,29,30,31)/t22-/m1/s1
• InChIKey: HSWRTXHAIHVYRR-JOCHJYFZSA-N
• XLogP: 4.03
• TPSA: 145.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.03
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-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one (CID 172730582) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-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(-c4nnc(C)o4)cn3)nc2n1C(C)C.

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

The InChIKey is HSWRTXHAIHVYRR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-16(2)35-25-19(27(37)34(35)15-38-4)10-11-23(31-25)30-24-12-21(20(13-28-24)26-33-32-17(3)39-26)29-22(14-36)18-8-6-5-7-9-18/h5-13,16,22,36H,14-15H2,1-4H3,(H2,28,29,30,31)/t22-/m1/s1.

What are the key properties of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one has a molecular weight of 530.59 g/mol, XLogP of 4.03, 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-(5-methyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 172730582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).