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

C27H23N9O3 — CID 172784068

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

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 172784068) has the molecular formula C27H23N9O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 172784068
• Molecular Formula: C27H23N9O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• SMILES: CC1NC(=O)c2ccc(Nc3ncc(-c4nc(-c5cccnc5)no4)c(N[C@H](CO)c4ccccc4)n3)nc21
• InChI: InChI=1S/C27H23N9O3/c1-15-22-18(25(38)30-15)9-10-21(32-22)33-27-29-13-19(26-34-23(36-39-26)17-8-5-11-28-12-17)24(35-27)31-20(14-37)16-6-3-2-4-7-16/h2-13,15,20,37H,14H2,1H3,(H,30,38)(H2,29,31,32,33,35)/t15?,20-/m1/s1
• InChIKey: OQJQOPMOYZKPIC-YQYDADCPSA-N
• XLogP: 3.68
• TPSA: 163.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	3.68
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-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 172784068) is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-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-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is CC1NC(=O)c2ccc(Nc3ncc(-c4nc(-c5cccnc5)no4)c(N[C@H](CO)c4ccccc4)n3)nc21.

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

The InChIKey is OQJQOPMOYZKPIC-YQYDADCPSA-N. The full InChI is InChI=1S/C27H23N9O3/c1-15-22-18(25(38)30-15)9-10-21(32-22)33-27-29-13-19(26-34-23(36-39-26)17-8-5-11-28-12-17)24(35-27)31-20(14-37)16-6-3-2-4-7-16/h2-13,15,20,37H,14H2,1H3,(H,30,38)(H2,29,31,32,33,35)/t15?,20-/m1/s1.

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

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 521.54 g/mol, XLogP of 3.68, 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-3-yl-1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-7-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 172784068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).