2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone

C₂₆H₂₉N₅O₃ — CID 158645013

About 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone

2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone (PubChem CID 158645013) has the molecular formula C₂₆H₂₉N₅O₃ and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
• PubChem CID: 158645013
• Molecular Formula: C₂₆H₂₉N₅O₃
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.23
• IUPAC Name: 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone
• SMILES: C[C@]1(O)C(C2CC2)O[C@H](c2ccncc2CC(=O)c2nc(-c3ccccc3)cnc2N)C[C@@H]1N
• InChI: InChI=1S/C26H29N5O3/c1-26(33)22(27)12-21(34-24(26)16-7-8-16)18-9-10-29-13-17(18)11-20(32)23-25(28)30-14-19(31-23)15-5-3-2-4-6-15/h2-6,9-10,13-14,16,21-22,24,33H,7-8,11-12,27H2,1H3,(H2,28,30)/t21-,22-,24?,26+/m0/s1
• InChIKey: IAVWHOSFIBXSNK-NHTGELHBSA-N
• XLogP: 2.86
• TPSA: 137.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone?

The IUPAC name of 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone (CID 158645013) is 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone.

What is the SMILES notation for 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone?

The canonical SMILES for 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone is C[C@]1(O)C(C2CC2)O[C@H](c2ccncc2CC(=O)c2nc(-c3ccccc3)cnc2N)C[C@@H]1N.

What is the InChIKey of 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone?

The InChIKey is IAVWHOSFIBXSNK-NHTGELHBSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-26(33)22(27)12-21(34-24(26)16-7-8-16)18-9-10-29-13-17(18)11-20(32)23-25(28)30-14-19(31-23)15-5-3-2-4-6-15/h2-6,9-10,13-14,16,21-22,24,33H,7-8,11-12,27H2,1H3,(H2,28,30)/t21-,22-,24?,26+/m0/s1.

What are the key properties of 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone?

2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone has a molecular weight of 459.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S,4S,5R)-4-amino-6-cyclopropyl-5-hydroxy-5-methyloxan-2-yl]-3-pyridinyl]-1-(3-amino-6-phenylpyrazin-2-yl)ethanone is sourced from PubChem (CID 158645013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158645013 — identifiers, structure, computed properties (public domain)

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