4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one

C26H28N8O3S — CID 130270228

About 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one

4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one (PubChem CID 130270228) has the molecular formula C26H28N8O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one.

Molecular Properties

• Compound Name: 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
• PubChem CID: 130270228
• Molecular Formula: C26H28N8O3S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.20
• IUPAC Name: 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one
• SMILES: CCS(=O)(=O)c1ccc(CNc2nc3ncc(-c4nccnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
• InChI: InChI=1S/C26H28N8O3S/c1-3-38(36,37)19-9-8-18(29-13-19)12-30-24-26(35)34(15(2)16-4-5-16)25-23(33-24)31-14-20(32-25)22-21(17-6-7-17)27-10-11-28-22/h8-11,13-17H,3-7,12H2,1-2H3,(H,30,31,33)/t15-/m0/s1
• InChIKey: PVOZQVRLRUQUFX-HNNXBMFYSA-N
• XLogP: 3.29
• TPSA: 145.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one?

The IUPAC name of 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one (CID 130270228) is 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one.

What is the SMILES notation for 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one?

The canonical SMILES for 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one is CCS(=O)(=O)c1ccc(CNc2nc3ncc(-c4nccnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1.

What is the InChIKey of 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one?

The InChIKey is PVOZQVRLRUQUFX-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28N8O3S/c1-3-38(36,37)19-9-8-18(29-13-19)12-30-24-26(35)34(15(2)16-4-5-16)25-23(33-24)31-14-20(32-25)22-21(17-6-7-17)27-10-11-28-22/h8-11,13-17H,3-7,12H2,1-2H3,(H,30,31,33)/t15-/m0/s1.

What are the key properties of 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one?

4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one has a molecular weight of 532.63 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-cyclopropylethyl]-6-(3-cyclopropylpyrazin-2-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pyrazino[2,3-b]pyrazin-3-one is sourced from PubChem (CID 130270228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).