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

C20H22N8 — CID 171101538

IUPAC5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
SMILESCN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIInChI=1S/C20H22N8/c1-26(2)18-7-8-27(12-18)16-3-5-17(6-4-16)28-13-20(24-14-28)25-19-11-22-15(9-21)10-23-19/h3-6,10-11,13-14,18H,7-8,12H2,1-2H3,(H,23,25)/t18-/m1/s1
InChIKeyMSQDCBLMCCHPQS-GOSISDBHSA-N
MW374.45 g/mol
LogP2.42
Rot. Bonds5

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

5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile (PubChem CID 171101538) has the molecular formula C20H22N8 and a molecular weight of 374.45 g/mol. Its IUPAC name is 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
PubChem CID171101538
Molecular FormulaC20H22N8
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC Name5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
SMILESCN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIInChI=1S/C20H22N8/c1-26(2)18-7-8-27(12-18)16-3-5-17(6-4-16)28-13-20(24-14-28)25-19-11-22-15(9-21)10-23-19/h3-6,10-11,13-14,18H,7-8,12H2,1-2H3,(H,23,25)/t18-/m1/s1
InChIKeyMSQDCBLMCCHPQS-GOSISDBHSA-N
XLogP2.42
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.42
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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile (CID 171101538) is 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile is CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1.
What is the InChIKey of 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is MSQDCBLMCCHPQS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N8/c1-26(2)18-7-8-27(12-18)16-3-5-17(6-4-16)28-13-20(24-14-28)25-19-11-22-15(9-21)10-23-19/h3-6,10-11,13-14,18H,7-8,12H2,1-2H3,(H,23,25)/t18-/m1/s1.
What are the key properties of 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 374.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 171101538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).