5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile

C20H24N8O2 — CID 155594865

IUPAC5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOC(C)(C)C#Cc1nnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIInChI=1S/C20H24N8O2/c1-20(2,29-3)5-4-16-17(24-12-15-11-22-6-7-30-15)8-18(28-27-16)26-19-13-23-14(9-21)10-25-19/h8,10,13,15,22H,6-7,11-12H2,1-3H3,(H2,24,25,26,28)/t15-/m0/s1
InChIKeyUWMZLZZRRRXTQD-HNNXBMFYSA-N
MW408.47 g/mol
LogP1.06
Rot. Bonds6

About 5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile

5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 155594865) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID155594865
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOC(C)(C)C#Cc1nnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIInChI=1S/C20H24N8O2/c1-20(2,29-3)5-4-16-17(24-12-15-11-22-6-7-30-15)8-18(28-27-16)26-19-13-23-14(9-21)10-25-19/h8,10,13,15,22H,6-7,11-12H2,1-3H3,(H2,24,25,26,28)/t15-/m0/s1
InChIKeyUWMZLZZRRRXTQD-HNNXBMFYSA-N
XLogP1.06
TPSA129.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile (CID 155594865) is 5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile is COC(C)(C)C#Cc1nnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1.
What is the InChIKey of 5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is UWMZLZZRRRXTQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-20(2,29-3)5-4-16-17(24-12-15-11-22-6-7-30-15)8-18(28-27-16)26-19-13-23-14(9-21)10-25-19/h8,10,13,15,22H,6-7,11-12H2,1-3H3,(H2,24,25,26,28)/t15-/m0/s1.
What are the key properties of 5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 408.47 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-methoxy-3-methylbut-1-ynyl)-5-[[(2S)-morpholin-2-yl]methylamino]pyridazin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 155594865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).