3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

C18H21N7O — CID 71450436

About 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 71450436) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
• PubChem CID: 71450436
• Molecular Formula: C18H21N7O
• Molecular Weight: 351.41 g/mol
• Exact Mass: 351.18
• IUPAC Name: 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
• SMILES: C#Cc1cnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)cc1NC
• InChI: InChI=1S/C18H21N7O/c1-6-13-9-22-16(7-14(13)20-3)23-17-10-21-15(8-19)18(24-17)26-12(2)11-25(4)5/h1,7,9-10,12H,11H2,2-5H3,(H2,20,22,23,24)/t12-/m1/s1
• InChIKey: XATZAXDLYCUNCE-GFCCVEGCSA-N
• XLogP: 1.84
• TPSA: 98.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.41
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
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 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 71450436) is 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is C#Cc1cnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)cc1NC.

What is the InChIKey of 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?

The InChIKey is XATZAXDLYCUNCE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N7O/c1-6-13-9-22-16(7-14(13)20-3)23-17-10-21-15(8-19)18(24-17)26-12(2)11-25(4)5/h1,7,9-10,12H,11H2,2-5H3,(H2,20,22,23,24)/t12-/m1/s1.

What are the key properties of 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?

3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-(dimethylamino)propan-2-yl]oxy-5-[[5-ethynyl-4-(methylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 71450436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).