2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C26H21N9O3 — CID 172684328

About 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 172684328) has the molecular formula C26H21N9O3 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 172684328
• Molecular Formula: C26H21N9O3
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.18
• IUPAC Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• SMILES: O=C1NCc2nc(Nc3ncc(-c4nc(-c5ccccn5)no4)c(N[C@H](CO)c4ccccc4)n3)ccc21
• InChI: InChI=1S/C26H21N9O3/c36-14-20(15-6-2-1-3-7-15)31-22-17(25-33-23(35-38-25)18-8-4-5-11-27-18)12-29-26(34-22)32-21-10-9-16-19(30-21)13-28-24(16)37/h1-12,20,36H,13-14H2,(H,28,37)(H2,29,30,31,32,34)/t20-/m1/s1
• InChIKey: AVFHWIQYVZVNOI-HXUWFJFHSA-N
• XLogP: 3.12
• TPSA: 163.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 172684328) is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(Nc3ncc(-c4nc(-c5ccccn5)no4)c(N[C@H](CO)c4ccccc4)n3)ccc21.

What is the InChIKey of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The InChIKey is AVFHWIQYVZVNOI-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H21N9O3/c36-14-20(15-6-2-1-3-7-15)31-22-17(25-33-23(35-38-25)18-8-4-5-11-27-18)12-29-26(34-22)32-21-10-9-16-19(30-21)13-28-24(16)37/h1-12,20,36H,13-14H2,(H,28,37)(H2,29,30,31,32,34)/t20-/m1/s1.

What are the key properties of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 507.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 172684328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).