N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide

C21H17N7O3 — CID 993053

IUPACN-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide
SMILESCOc1ccc(CCn2c(NC(C)=O)c(C#N)c3nc(C#N)c(C#N)nc32)cc1OC
InChIInChI=1S/C21H17N7O3/c1-12(29)25-20-14(9-22)19-21(27-16(11-24)15(10-23)26-19)28(20)7-6-13-4-5-17(30-2)18(8-13)31-3/h4-5,8H,6-7H2,1-3H3,(H,25,29)
InChIKeyFCISKRNPWSAYJK-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.26
Rot. Bonds6

About N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide

N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide (PubChem CID 993053) has the molecular formula C21H17N7O3 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide
PubChem CID993053
Molecular FormulaC21H17N7O3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC NameN-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide
SMILESCOc1ccc(CCn2c(NC(C)=O)c(C#N)c3nc(C#N)c(C#N)nc32)cc1OC
InChIInChI=1S/C21H17N7O3/c1-12(29)25-20-14(9-22)19-21(27-16(11-24)15(10-23)26-19)28(20)7-6-13-4-5-17(30-2)18(8-13)31-3/h4-5,8H,6-7H2,1-3H3,(H,25,29)
InChIKeyFCISKRNPWSAYJK-UHFFFAOYSA-N
XLogP2.26
TPSA149.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

9-[2-(3,4-dimethoxyphenyl)ethyl]-12-ethyl-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
CID 23936971
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[2-(4-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118180
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
butan-2-yl 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 5179818
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(3-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118144
2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1398575
1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile
CID 167905632
2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 23958920
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(2-naphthalen-1-ylacetyl)-2-oxopyridine-3-carbonitrile
CID 19118199
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118164
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-(dimethylamino)ethenyl]-4-oxopyrimidine-5-carbonitrile
CID 1471802

Frequently Asked Questions

What is the IUPAC name of N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide?
The IUPAC name of N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide (CID 993053) is N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide.
What is the SMILES notation for N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide?
The canonical SMILES for N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide is COc1ccc(CCn2c(NC(C)=O)c(C#N)c3nc(C#N)c(C#N)nc32)cc1OC.
What is the InChIKey of N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide?
The InChIKey is FCISKRNPWSAYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3/c1-12(29)25-20-14(9-22)19-21(27-16(11-24)15(10-23)26-19)28(20)7-6-13-4-5-17(30-2)18(8-13)31-3/h4-5,8H,6-7H2,1-3H3,(H,25,29).
What are the key properties of N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide?
N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide has a molecular weight of 415.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3,7-tricyano-5-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[2,3-b]pyrazin-6-yl]acetamide is sourced from PubChem (CID 993053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).