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

C20H21FN8 — CID 171101713

IUPAC5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
SMILESCN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(F)c2)C1
InChIInChI=1S/C20H21FN8/c1-27(2)16-5-6-28(11-16)15-3-4-18(17(21)7-15)29-12-20(25-13-29)26-19-10-23-14(8-22)9-24-19/h3-4,7,9-10,12-13,16H,5-6,11H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyFNQCSKXNOOCUON-MRXNPFEDSA-N
MW392.44 g/mol
LogP2.56
Rot. Bonds5

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

5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile (PubChem CID 171101713) has the molecular formula C20H21FN8 and a molecular weight of 392.44 g/mol. Its IUPAC name is 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
PubChem CID171101713
Molecular FormulaC20H21FN8
Molecular Weight392.44 g/mol
Exact Mass392.19
IUPAC Name5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
SMILESCN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(F)c2)C1
InChIInChI=1S/C20H21FN8/c1-27(2)16-5-6-28(11-16)15-3-4-18(17(21)7-15)29-12-20(25-13-29)26-19-10-23-14(8-22)9-24-19/h3-4,7,9-10,12-13,16H,5-6,11H2,1-2H3,(H,24,26)/t16-/m1/s1
InChIKeyFNQCSKXNOOCUON-MRXNPFEDSA-N
XLogP2.56
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[1-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101748
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-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101373
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-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101519
5-[[1-[5-[3-(azetidin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101715
5-[[1-[3-(4-methyl-1,4-diazepan-1-yl)phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101323
5-[[1-[4-(4-amino-2-methylpyrrolidin-1-yl)phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101570
5-[[1-[4-[1-(diethylamino)cyclopropyl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101403
(3R)-1-[4-(4-bromoimidazol-1-yl)-3-(dimethylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 171101536
5-[7-[[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-4-methylpyridine-2-carbonitrile
CID 138571402

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile (CID 171101713) is 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile is CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)c(F)c2)C1.
What is the InChIKey of 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is FNQCSKXNOOCUON-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21FN8/c1-27(2)16-5-6-28(11-16)15-3-4-18(17(21)7-15)29-12-20(25-13-29)26-19-10-23-14(8-22)9-24-19/h3-4,7,9-10,12-13,16H,5-6,11H2,1-2H3,(H,24,26)/t16-/m1/s1.
What are the key properties of 5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile?
5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 392.44 g/mol, XLogP of 2.56, 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]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 171101713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).