5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile

C20H23N7O2 — CID 59613493

About 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile

5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 59613493) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
• PubChem CID: 59613493
• Molecular Formula: C20H23N7O2
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.19
• IUPAC Name: 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
• SMILES: CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@H]1CNCCO1
• InChI: InChI=1S/C20H23N7O2/c1-20(2,28)4-3-14-9-25-18(27-19-13-23-15(8-21)10-26-19)7-17(14)24-12-16-11-22-5-6-29-16/h7,9-10,13,16,22,28H,5-6,11-12H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1
• InChIKey: IDZXROKRAQBADP-MRXNPFEDSA-N
• XLogP: 1.01
• TPSA: 128.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 59613493) is 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile.

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

The canonical SMILES for 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile is CC(C)(O)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@H]1CNCCO1.

What is the InChIKey of 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?

The InChIKey is IDZXROKRAQBADP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-20(2,28)4-3-14-9-25-18(27-19-13-23-15(8-21)10-26-19)7-17(14)24-12-16-11-22-5-6-29-16/h7,9-10,13,16,22,28H,5-6,11-12H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1.

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

5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 393.45 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-[[(2R)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 59613493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).