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

C29H27N9O3 — CID 172852995

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

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 172852995) has the molecular formula C29H27N9O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 172852995
• Molecular Formula: C29H27N9O3
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.22
• IUPAC Name: 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CN1C(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5ccccn5)o4)cn3)nc2C1(C)C
• InChI: InChI=1S/C29H27N9O3/c1-29(2)24-19(27(40)38(29)3)15-32-28(35-24)34-23-13-21(33-22(16-39)17-9-5-4-6-10-17)18(14-31-23)25-36-37-26(41-25)20-11-7-8-12-30-20/h4-15,22,39H,16H2,1-3H3,(H2,31,32,33,34,35)/t22-/m1/s1
• InChIKey: YHXGTRKTXOJHSC-JOCHJYFZSA-N
• XLogP: 4.19
• TPSA: 155.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one (CID 172852995) is 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one.

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

The canonical SMILES for 2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one is CN1C(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nnc(-c5ccccn5)o4)cn3)nc2C1(C)C.

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

The InChIKey is YHXGTRKTXOJHSC-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H27N9O3/c1-29(2)24-19(27(40)38(29)3)15-32-28(35-24)34-23-13-21(33-22(16-39)17-9-5-4-6-10-17)18(14-31-23)25-36-37-26(41-25)20-11-7-8-12-30-20/h4-15,22,39H,16H2,1-3H3,(H2,31,32,33,34,35)/t22-/m1/s1.

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

2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 549.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 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-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 172852995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).