N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

C21H25N7O3 — CID 121272070

About N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (PubChem CID 121272070) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
• PubChem CID: 121272070
• Molecular Formula: C21H25N7O3
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.20
• IUPAC Name: N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
• SMILES: CN(CCO)C[C@H](CC=O)Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N
• InChI: InChI=1S/C21H25N7O3/c1-28(5-7-30)13-16(4-6-29)26-17-8-15(10-23-18(17)9-22)19-11-25-20(12-24-19)27-21(31)14-2-3-14/h6,8,10-12,14,16,26,30H,2-5,7,13H2,1H3,(H,25,27,31)/t16-/m0/s1
• InChIKey: MLPJYGCAZGUAJD-INIZCTEOSA-N
• XLogP: 1.05
• TPSA: 144.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (CID 121272070) is N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is CN(CCO)C[C@H](CC=O)Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N.

What is the InChIKey of N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

The InChIKey is MLPJYGCAZGUAJD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-28(5-7-30)13-16(4-6-29)26-17-8-15(10-23-18(17)9-22)19-11-25-20(12-24-19)27-21(31)14-2-3-14/h6,8,10-12,14,16,26,30H,2-5,7,13H2,1H3,(H,25,27,31)/t16-/m0/s1.

What are the key properties of N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?

N-[5-[6-cyano-5-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide has a molecular weight of 423.48 g/mol, XLogP of 1.05, 11 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-[[(2S)-1-[2-hydroxyethyl(methyl)amino]-4-oxobutan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 121272070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).