3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid

C18H15N7O3 — CID 122688070

IUPAC3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid
SMILESCc1nc(N)c(=O)[nH]c1-c1ccc(CNc2ncc(C#N)nc2C(=O)O)cc1
InChIInChI=1S/C18H15N7O3/c1-9-13(25-17(26)15(20)23-9)11-4-2-10(3-5-11)7-21-16-14(18(27)28)24-12(6-19)8-22-16/h2-5,8H,7H2,1H3,(H2,20,23)(H,21,22)(H,25,26)(H,27,28)
InChIKeyGVAVWWFWILWBMP-UHFFFAOYSA-N
MW377.36 g/mol
LogP1.30
Rot. Bonds5

About 3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid

3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid (PubChem CID 122688070) has the molecular formula C18H15N7O3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid
PubChem CID122688070
Molecular FormulaC18H15N7O3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid
SMILESCc1nc(N)c(=O)[nH]c1-c1ccc(CNc2ncc(C#N)nc2C(=O)O)cc1
InChIInChI=1S/C18H15N7O3/c1-9-13(25-17(26)15(20)23-9)11-4-2-10(3-5-11)7-21-16-14(18(27)28)24-12(6-19)8-22-16/h2-5,8H,7H2,1H3,(H2,20,23)(H,21,22)(H,25,26)(H,27,28)
InChIKeyGVAVWWFWILWBMP-UHFFFAOYSA-N
XLogP1.30
TPSA170.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid?
The IUPAC name of 3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid (CID 122688070) is 3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid is Cc1nc(N)c(=O)[nH]c1-c1ccc(CNc2ncc(C#N)nc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid?
The InChIKey is GVAVWWFWILWBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O3/c1-9-13(25-17(26)15(20)23-9)11-4-2-10(3-5-11)7-21-16-14(18(27)28)24-12(6-19)8-22-16/h2-5,8H,7H2,1H3,(H2,20,23)(H,21,22)(H,25,26)(H,27,28).
What are the key properties of 3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid?
3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid has a molecular weight of 377.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-amino-3-methyl-6-oxo-1H-pyrazin-2-yl)phenyl]methylamino]-6-cyanopyrazine-2-carboxylic acid is sourced from PubChem (CID 122688070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).