6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile

C27H22N8O — CID 2790133

IUPAC6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
SMILESN#Cc1nc2c(-c3nc4ccccc4n3Cc3ccccc3)c(N)n(CC3CCCO3)c2nc1C#N
InChIInChI=1S/C27H22N8O/c28-13-20-21(14-29)33-27-24(31-20)23(25(30)35(27)16-18-9-6-12-36-18)26-32-19-10-4-5-11-22(19)34(26)15-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12,15-16,30H2
InChIKeyJDQYXIRKTAAYQC-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.00
Rot. Bonds5

About 6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile

6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile (PubChem CID 2790133) has the molecular formula C27H22N8O and a molecular weight of 474.53 g/mol. Its IUPAC name is 6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
PubChem CID2790133
Molecular FormulaC27H22N8O
Molecular Weight474.53 g/mol
Exact Mass474.19
IUPAC Name6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
SMILESN#Cc1nc2c(-c3nc4ccccc4n3Cc3ccccc3)c(N)n(CC3CCCO3)c2nc1C#N
InChIInChI=1S/C27H22N8O/c28-13-20-21(14-29)33-27-24(31-20)23(25(30)35(27)16-18-9-6-12-36-18)26-32-19-10-4-5-11-22(19)34(26)15-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12,15-16,30H2
InChIKeyJDQYXIRKTAAYQC-UHFFFAOYSA-N
XLogP4.00
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-amino-5-(oxolan-2-ylmethyl)-7-(4-oxo-3H-quinazolin-2-yl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
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1-benzyl-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine
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2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
3-benzyl-1-(oxolan-2-ylmethyl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
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CID 55244932
4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile
CID 41106717
2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 154760702
3-methyl-1-[[(2R)-oxan-2-yl]methyl]quinoxalin-2-one
CID 97196072
3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine
CID 2012760
1-benzylbenzimidazole-2-carbonitrile
CID 15363638
6-amino-7-(1H-benzimidazol-2-yl)-5-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile
CID 127028986

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The IUPAC name of 6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile (CID 2790133) is 6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile is N#Cc1nc2c(-c3nc4ccccc4n3Cc3ccccc3)c(N)n(CC3CCCO3)c2nc1C#N.
What is the InChIKey of 6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
The InChIKey is JDQYXIRKTAAYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O/c28-13-20-21(14-29)33-27-24(31-20)23(25(30)35(27)16-18-9-6-12-36-18)26-32-19-10-4-5-11-22(19)34(26)15-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12,15-16,30H2.
What are the key properties of 6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile?
6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile has a molecular weight of 474.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(1-benzylbenzimidazol-2-yl)-5-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 2790133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).