5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

C21H25N7O — CID 59613386

About 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 59613386) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
• PubChem CID: 59613386
• Molecular Formula: C21H25N7O
• Molecular Weight: 391.48 g/mol
• Exact Mass: 391.21
• IUPAC Name: 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
• SMILES: CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1
• InChI: InChI=1S/C21H25N7O/c1-21(2,29)6-3-16-12-26-19(28-20-14-24-17(10-22)13-27-20)9-18(16)25-11-15-4-7-23-8-5-15/h9,12-15,23,29H,4-5,7-8,11H2,1-2H3,(H2,25,26,27,28)
• InChIKey: BVSIZDQHJCGHDR-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 118.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.48
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 59613386) is 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCNCC1.

What is the InChIKey of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?

The InChIKey is BVSIZDQHJCGHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-21(2,29)6-3-16-12-26-19(28-20-14-24-17(10-22)13-27-20)9-18(16)25-11-15-4-7-23-8-5-15/h9,12-15,23,29H,4-5,7-8,11H2,1-2H3,(H2,25,26,27,28).

What are the key properties of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?

5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 391.48 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 59613386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).