[(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate

C29H32N8O3 — CID 163221840

About [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate

[(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate (PubChem CID 163221840) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate
• PubChem CID: 163221840
• Molecular Formula: C29H32N8O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate
• SMILES: CN(C)c1cccc(NC(=O)[C@H](OC(=O)c2nc(-c3cnn(C4CCNCC4)c3)cnc2N)c2ccccc2)c1
• InChI: InChI=1S/C29H32N8O3/c1-36(2)23-10-6-9-21(15-23)34-28(38)26(19-7-4-3-5-8-19)40-29(39)25-27(30)32-17-24(35-25)20-16-33-37(18-20)22-11-13-31-14-12-22/h3-10,15-18,22,26,31H,11-14H2,1-2H3,(H2,30,32)(H,34,38)/t26-/m1/s1
• InChIKey: YDLGTJSFBRKHLC-AREMUKBSSA-N
• XLogP: 3.45
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?

The IUPAC name of [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate (CID 163221840) is [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate.

What is the SMILES notation for [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?

The canonical SMILES for [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate is CN(C)c1cccc(NC(=O)[C@H](OC(=O)c2nc(-c3cnn(C4CCNCC4)c3)cnc2N)c2ccccc2)c1.

What is the InChIKey of [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?

The InChIKey is YDLGTJSFBRKHLC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-36(2)23-10-6-9-21(15-23)34-28(38)26(19-7-4-3-5-8-19)40-29(39)25-27(30)32-17-24(35-25)20-16-33-37(18-20)22-11-13-31-14-12-22/h3-10,15-18,22,26,31H,11-14H2,1-2H3,(H2,30,32)(H,34,38)/t26-/m1/s1.

What are the key properties of [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate?

[(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate has a molecular weight of 540.63 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[3-(dimethylamino)anilino]-2-oxo-1-phenylethyl] 3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 163221840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).