5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile

C31H20N10O — CID 136815283

IUPAC5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
SMILESCc1c(/C(O)=C/c2nc(C#N)c(C#N)nc2NCc2ccccc2)c2nc(C#N)c(C#N)nc2n1Cc1ccccc1
InChIInChI=1S/C31H20N10O/c1-19-28(29-31(40-26(16-35)24(14-33)38-29)41(19)18-21-10-6-3-7-11-21)27(42)12-22-30(36-17-20-8-4-2-5-9-20)39-25(15-34)23(13-32)37-22/h2-12,42H,17-18H2,1H3,(H,36,39)/b27-12-
InChIKeyTXRNLWOHISZVBO-PPDIBHTLSA-N
MW548.57 g/mol
LogP4.73
Rot. Bonds7

About 5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile

5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile (PubChem CID 136815283) has the molecular formula C31H20N10O and a molecular weight of 548.57 g/mol. Its IUPAC name is 5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
PubChem CID136815283
Molecular FormulaC31H20N10O
Molecular Weight548.57 g/mol
Exact Mass548.18
IUPAC Name5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
SMILESCc1c(/C(O)=C/c2nc(C#N)c(C#N)nc2NCc2ccccc2)c2nc(C#N)c(C#N)nc2n1Cc1ccccc1
InChIInChI=1S/C31H20N10O/c1-19-28(29-31(40-26(16-35)24(14-33)38-29)41(19)18-21-10-6-3-7-11-21)27(42)12-22-30(36-17-20-8-4-2-5-9-20)39-25(15-34)23(13-32)37-22/h2-12,42H,17-18H2,1H3,(H,36,39)/b27-12-
InChIKeyTXRNLWOHISZVBO-PPDIBHTLSA-N
XLogP4.73
TPSA183.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-7-[2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]acetyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
CID 15476474
7-acetyl-5-benzyl-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
CID 15476466
6-(benzylamino)pyrazine-2,3,5-tricarbonitrile
CID 154109669
8-benzyl-2-(benzylamino)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 1383249
4-benzyl-5-oxo-1,2,4-oxadiazole-3-carbonitrile
CID 121215728
1-benzyl-7-(benzylamino)-2-methylpyrrolo[2,3-d]pyridazine-3-carbaldehyde
CID 19437741
1-benzyl-4-(benzylamino)-6-methyl-3H-imidazo[4,5-c]pyridin-2-one
CID 58948131
N-benzyl-1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-amine
CID 39893304
5-(ethylamino)-6-phenylpyrazine-2,3-dicarbonitrile
CID 13336955
1-benzylbenzimidazole-2-carbonitrile
CID 15363638
N-benzyl-1-[(4-tert-butylphenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine
CID 67141610
1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
CID 86615270

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The IUPAC name of 5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile (CID 136815283) is 5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile is Cc1c(/C(O)=C/c2nc(C#N)c(C#N)nc2NCc2ccccc2)c2nc(C#N)c(C#N)nc2n1Cc1ccccc1.
What is the InChIKey of 5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The InChIKey is TXRNLWOHISZVBO-PPDIBHTLSA-N. The full InChI is InChI=1S/C31H20N10O/c1-19-28(29-31(40-26(16-35)24(14-33)38-29)41(19)18-21-10-6-3-7-11-21)27(42)12-22-30(36-17-20-8-4-2-5-9-20)39-25(15-34)23(13-32)37-22/h2-12,42H,17-18H2,1H3,(H,36,39)/b27-12-.
What are the key properties of 5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile has a molecular weight of 548.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-[(Z)-2-[3-(benzylamino)-5,6-dicyanopyrazin-2-yl]-1-hydroxyethenyl]-6-methylpyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 136815283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).