6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one

C26H22N10O3 — CID 172734485

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

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 172734485) has the molecular formula C26H22N10O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 172734485
• Molecular Formula: C26H22N10O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: Cn1[nH]c(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5cccnc5)no4)cn3)nc21
• InChI: InChI=1S/C26H22N10O3/c1-36-23-18(24(38)34-36)13-29-26(33-23)31-21-10-19(30-20(14-37)15-6-3-2-4-7-15)17(12-28-21)25-32-22(35-39-25)16-8-5-9-27-11-16/h2-13,20,37H,14H2,1H3,(H,34,38)(H2,28,29,30,31,33)/t20-/m1/s1
• InChIKey: IFYQOEFYQDTUSV-HXUWFJFHSA-N
• XLogP: 3.05
• TPSA: 172.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one (CID 172734485) is 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one is Cn1[nH]c(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(-c5cccnc5)no4)cn3)nc21.

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

The InChIKey is IFYQOEFYQDTUSV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H22N10O3/c1-36-23-18(24(38)34-36)13-29-26(33-23)31-21-10-19(30-20(14-37)15-6-3-2-4-7-15)17(12-28-21)25-32-22(35-39-25)16-8-5-9-27-11-16/h2-13,20,37H,14H2,1H3,(H,34,38)(H2,28,29,30,31,33)/t20-/m1/s1.

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

6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 522.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 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-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-methyl-2H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 172734485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).