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

C22H24N8 — CID 171101519

IUPAC5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
SMILESC[C@@H]1CCN1C1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIInChI=1S/C22H24N8/c1-16-6-9-30(16)20-7-8-28(13-20)18-2-4-19(5-3-18)29-14-22(26-15-29)27-21-12-24-17(10-23)11-25-21/h2-5,11-12,14-16,20H,6-9,13H2,1H3,(H,25,27)/t16-,20?/m1/s1
InChIKeyQLPLEFLNJSFSMM-QRIPLOBPSA-N
MW400.49 g/mol
LogP2.95
Rot. Bonds5

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

5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile (PubChem CID 171101519) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
PubChem CID171101519
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
SMILESC[C@@H]1CCN1C1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIInChI=1S/C22H24N8/c1-16-6-9-30(16)20-7-8-28(13-20)18-2-4-19(5-3-18)29-14-22(26-15-29)27-21-12-24-17(10-23)11-25-21/h2-5,11-12,14-16,20H,6-9,13H2,1H3,(H,25,27)/t16-,20?/m1/s1
InChIKeyQLPLEFLNJSFSMM-QRIPLOBPSA-N
XLogP2.95
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.95
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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Related Compounds

5-[[1-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101461
5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101829
5-[[1-[5-[3-(azetidin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101715
5-[[1-[4-(4-amino-2-methylpyrrolidin-1-yl)phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101570
5-[[1-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101748
5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101713
5-[[1-[4-[1-(diethylamino)cyclopropyl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101403
5-[[1-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101655
5-[[1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101373
5-[[1-[3-(4-methyl-1,4-diazepan-1-yl)phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101323
5-(4-methylpiperidin-1-yl)pyridine-2-carbonitrile
CID 79839657
5-[(1-phenylpyrrolidin-3-yl)methylamino]pyrazine-2-carbonitrile
CID 133291105

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile (CID 171101519) is 5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile is C[C@@H]1CCN1C1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1.
What is the InChIKey of 5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is QLPLEFLNJSFSMM-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H24N8/c1-16-6-9-30(16)20-7-8-28(13-20)18-2-4-19(5-3-18)29-14-22(26-15-29)27-21-12-24-17(10-23)11-25-21/h2-5,11-12,14-16,20H,6-9,13H2,1H3,(H,25,27)/t16-,20?/m1/s1.
What are the key properties of 5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 400.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 171101519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).