5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile

C17H17N7O — CID 162645094

IUPAC5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESC#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIInChI=1S/C17H17N7O/c1-2-12-7-22-16(24-17-11-20-13(6-18)8-23-17)5-15(12)21-10-14-9-19-3-4-25-14/h1,5,7-8,11,14,19H,3-4,9-10H2,(H2,21,22,23,24)/t14-/m0/s1
InChIKeySPYAJJPHDPVEBQ-AWEZNQCLSA-N
MW335.37 g/mol
LogP0.87
Rot. Bonds5

About 5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile

5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 162645094) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
PubChem CID162645094
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESC#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIInChI=1S/C17H17N7O/c1-2-12-7-22-16(24-17-11-20-13(6-18)8-23-17)5-15(12)21-10-14-9-19-3-4-25-14/h1,5,7-8,11,14,19H,3-4,9-10H2,(H2,21,22,23,24)/t14-/m0/s1
InChIKeySPYAJJPHDPVEBQ-AWEZNQCLSA-N
XLogP0.87
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 162645094) is 5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile is C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1.
What is the InChIKey of 5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The InChIKey is SPYAJJPHDPVEBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N7O/c1-2-12-7-22-16(24-17-11-20-13(6-18)8-23-17)5-15(12)21-10-14-9-19-3-4-25-14/h1,5,7-8,11,14,19H,3-4,9-10H2,(H2,21,22,23,24)/t14-/m0/s1.
What are the key properties of 5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 335.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-ethynyl-4-[[(2S)-morpholin-2-yl]methylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 162645094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).