(2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate

C₂₁H₂₆N₆O₆ — CID 143830572

About (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate

(2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 143830572) has the molecular formula C₂₁H₂₆N₆O₆ and a molecular weight of 458.48 g/mol. Its IUPAC name is (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 143830572
• Molecular Formula: C₂₁H₂₆N₆O₆
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.19
• IUPAC Name: (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
• SMILES: C[C@H](O)C(=O)O.Cc1ccc(N2C(=O)c3nccnc3[C@@H]2OC(=O)N2CCN(C)CC2)nc1
• InChI: InChI=1S/C18H20N6O3.C3H6O3/c1-12-3-4-13(21-11-12)24-16(25)14-15(20-6-5-19-14)17(24)27-18(26)23-9-7-22(2)8-10-23;1-2(4)3(5)6/h3-6,11,17H,7-10H2,1-2H3;2,4H,1H3,(H,5,6)/t17-;2-/m00/s1
• InChIKey: IKHUFAHEFBCRGI-OSRSGTIQSA-N
• XLogP: 0.67
• TPSA: 149.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate (CID 143830572) is (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate is C[C@H](O)C(=O)O.Cc1ccc(N2C(=O)c3nccnc3[C@@H]2OC(=O)N2CCN(C)CC2)nc1.

What is the InChIKey of (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is IKHUFAHEFBCRGI-OSRSGTIQSA-N. The full InChI is InChI=1S/C18H20N6O3.C3H6O3/c1-12-3-4-13(21-11-12)24-16(25)14-15(20-6-5-19-14)17(24)27-18(26)23-9-7-22(2)8-10-23;1-2(4)3(5)6/h3-6,11,17H,7-10H2,1-2H3;2,4H,1H3,(H,5,6)/t17-;2-/m00/s1.

What are the key properties of (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?

(2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 458.48 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxypropanoic acid;[(7S)-6-(5-methyl-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 143830572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143830572 — identifiers, structure, computed properties (public domain)

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