5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile

C21H24N8 — CID 171101829

IUPAC5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
SMILESCN(C)CC1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIInChI=1S/C21H24N8/c1-27(2)12-16-7-8-28(13-16)18-3-5-19(6-4-18)29-14-21(25-15-29)26-20-11-23-17(9-22)10-24-20/h3-6,10-11,14-16H,7-8,12-13H2,1-2H3,(H,24,26)
InChIKeyDGTQDXJIDPAJNC-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.67
Rot. Bonds6

About 5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile

5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile (PubChem CID 171101829) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is 5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
PubChem CID171101829
Molecular FormulaC21H24N8
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
SMILESCN(C)CC1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIInChI=1S/C21H24N8/c1-27(2)12-16-7-8-28(13-16)18-3-5-19(6-4-18)29-14-21(25-15-29)26-20-11-23-17(9-22)10-24-20/h3-6,10-11,14-16H,7-8,12-13H2,1-2H3,(H,24,26)
InChIKeyDGTQDXJIDPAJNC-UHFFFAOYSA-N
XLogP2.67
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile (CID 171101829) is 5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile is CN(C)CC1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1.
What is the InChIKey of 5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is DGTQDXJIDPAJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8/c1-27(2)12-16-7-8-28(13-16)18-3-5-19(6-4-18)29-14-21(25-15-29)26-20-11-23-17(9-22)10-24-20/h3-6,10-11,14-16H,7-8,12-13H2,1-2H3,(H,24,26).
What are the key properties of 5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 388.48 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 171101829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).