N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

C₂₀H₂₃N₇O₃ — CID 121271873

About N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (PubChem CID 121271873) has the molecular formula C₂₀H₂₃N₇O₃ and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
• PubChem CID: 121271873
• Molecular Formula: C₂₀H₂₃N₇O₃
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.19
• IUPAC Name: N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
• SMILES: C[C@H](O)[C@@](C=O)(Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)N(C)C
• InChI: InChI=1S/C20H23N7O3/c1-12(29)20(11-28,27(2)3)26-15-6-14(8-22-16(15)7-21)17-9-24-18(10-23-17)25-19(30)13-4-5-13/h6,8-13,26,29H,4-5H2,1-3H3,(H,24,25,30)/t12-,20-/m0/s1
• InChIKey: LVRJXLHIGUASNI-YUNKPMOVSA-N
• XLogP: 1.01
• TPSA: 144.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (CID 121271873) is N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is C[C@H](O)[C@@](C=O)(Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)N(C)C.

What is the InChIKey of N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

The InChIKey is LVRJXLHIGUASNI-YUNKPMOVSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-12(29)20(11-28,27(2)3)26-15-6-14(8-22-16(15)7-21)17-9-24-18(10-23-17)25-19(30)13-4-5-13/h6,8-13,26,29H,4-5H2,1-3H3,(H,24,25,30)/t12-,20-/m0/s1.

What are the key properties of N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-cyano-5-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 121271873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121271873 — identifiers, structure, computed properties (public domain)

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