5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile

C18H23N7O3 — CID 88578049

IUPAC5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESCOOCc1cnc(Nc2cnc(C#N)cn2)cc1NCC[C@H]1CNCCO1
InChIInChI=1S/C18H23N7O3/c1-26-28-12-13-8-23-17(25-18-11-22-14(7-19)9-24-18)6-16(13)21-3-2-15-10-20-4-5-27-15/h6,8-9,11,15,20H,2-5,10,12H2,1H3,(H2,21,23,24,25)/t15-/m0/s1
InChIKeyTZEHWEHDVMIJDH-HNNXBMFYSA-N
MW385.43 g/mol
LogP1.36
Rot. Bonds9

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

5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 88578049) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
PubChem CID88578049
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESCOOCc1cnc(Nc2cnc(C#N)cn2)cc1NCC[C@H]1CNCCO1
InChIInChI=1S/C18H23N7O3/c1-26-28-12-13-8-23-17(25-18-11-22-14(7-19)9-24-18)6-16(13)21-3-2-15-10-20-4-5-27-15/h6,8-9,11,15,20H,2-5,10,12H2,1H3,(H2,21,23,24,25)/t15-/m0/s1
InChIKeyTZEHWEHDVMIJDH-HNNXBMFYSA-N
XLogP1.36
TPSA126.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 88578049) is 5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile is COOCc1cnc(Nc2cnc(C#N)cn2)cc1NCC[C@H]1CNCCO1.
What is the InChIKey of 5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The InChIKey is TZEHWEHDVMIJDH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N7O3/c1-26-28-12-13-8-23-17(25-18-11-22-14(7-19)9-24-18)6-16(13)21-3-2-15-10-20-4-5-27-15/h6,8-9,11,15,20H,2-5,10,12H2,1H3,(H2,21,23,24,25)/t15-/m0/s1.
What are the key properties of 5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile?
5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 385.43 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(methylperoxymethyl)-4-[2-[(2S)-morpholin-2-yl]ethylamino]-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 88578049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).