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

C22H24N8O — CID 171101655

IUPAC5-[[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
SMILESCOc1cc(N2CCN3CCC[C@H]3C2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIInChI=1S/C22H24N8O/c1-31-20-9-17(29-8-7-28-6-2-3-18(28)13-29)4-5-19(20)30-14-22(26-15-30)27-21-12-24-16(10-23)11-25-21/h4-5,9,11-12,14-15,18H,2-3,6-8,13H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeySSFZCXWJHAQTNL-SFHVURJKSA-N
MW416.49 g/mol
LogP2.57
Rot. Bonds5

About 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

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 (PubChem CID 171101655) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID171101655
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name5-[[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
SMILESCOc1cc(N2CCN3CCC[C@H]3C2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIInChI=1S/C22H24N8O/c1-31-20-9-17(29-8-7-28-6-2-3-18(28)13-29)4-5-19(20)30-14-22(26-15-30)27-21-12-24-16(10-23)11-25-21/h4-5,9,11-12,14-15,18H,2-3,6-8,13H2,1H3,(H,25,27)/t18-/m0/s1
InChIKeySSFZCXWJHAQTNL-SFHVURJKSA-N
XLogP2.57
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

5-[[1-[5-[3-(azetidin-1-yl)pyrrolidin-1-yl]-2-pyridinyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101715
5-[[1-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101713
5-[[1-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101373
5-[[1-[4-[3-[(2R)-2-methylazetidin-1-yl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101519
5-[[1-[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101461
5-[[1-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101748
5-[[1-[4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101829
5-[[1-[3-(4-methyl-1,4-diazepan-1-yl)phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101323
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyaniline
CID 70565510
5-[[5-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
CID 142751525
5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 97120528
5-[[1-[4-(4-amino-2-methylpyrrolidin-1-yl)phenyl]imidazol-4-yl]amino]pyrazine-2-carbonitrile
CID 171101570

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN3CCC[C@H]3C2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1.
What is the InChIKey of 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?
The InChIKey is SSFZCXWJHAQTNL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N8O/c1-31-20-9-17(29-8-7-28-6-2-3-18(28)13-29)4-5-19(20)30-14-22(26-15-30)27-21-12-24-16(10-23)11-25-21/h4-5,9,11-12,14-15,18H,2-3,6-8,13H2,1H3,(H,25,27)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171101655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).