5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C22H30N8O2 — CID 146047513

IUPAC5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(CNCCN2CCOCC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C22H30N8O2/c1-31-20-10-16(13-24-4-5-30-6-8-32-9-7-30)2-3-18(20)19-11-21(29-28-19)27-22-15-25-17(12-23)14-26-22/h2-3,10,14-15,19,21,24,28-29H,4-9,11,13H2,1H3,(H,26,27)
InChIKeyHTEZFRUDHASMMV-UHFFFAOYSA-N
MW438.54 g/mol
LogP0.76
Rot. Bonds9

About 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047513) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID146047513
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(CNCCN2CCOCC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C22H30N8O2/c1-31-20-10-16(13-24-4-5-30-6-8-32-9-7-30)2-3-18(20)19-11-21(29-28-19)27-22-15-25-17(12-23)14-26-22/h2-3,10,14-15,19,21,24,28-29H,4-9,11,13H2,1H3,(H,26,27)
InChIKeyHTEZFRUDHASMMV-UHFFFAOYSA-N
XLogP0.76
TPSA119.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile with MolForge

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Related Compounds

US10010547, Example 6
CID 146047510
US10010547, Example 7
CID 146047511
US10010547, Example 8
CID 146047512
US10010547, Example 32
CID 146047536
US10010547, Example 58
CID 146047562
US10010547, Example 64
CID 146047568
US10010547, Example 66
CID 146047570
US10010547, Example 76
CID 146047580
US10010547, Example 77
CID 146047581
US10010547, Example 85
CID 146047589
US10010547, Example 86
CID 146047590
US10010547, Example 87
CID 146047591

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 146047513) is 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(CNCCN2CCOCC2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is HTEZFRUDHASMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-31-20-10-16(13-24-4-5-30-6-8-32-9-7-30)2-3-18(20)19-11-21(29-28-19)27-22-15-25-17(12-23)14-26-22/h2-3,10,14-15,19,21,24,28-29H,4-9,11,13H2,1H3,(H,26,27).
What are the key properties of 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 438.54 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).