3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide

C16H19N7O2 — CID 135393471

IUPAC3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccco2)c(N2CC=CCCC2)nc1N
InChIInChI=1S/C16H19N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h1,3,5-6,9H,2,4,7-8H2,(H2,17,21)(H4,18,19,22,24)
InChIKeyQWUKNTKGSHSLIK-UHFFFAOYSA-N
MW341.38 g/mol
LogP0.89
Rot. Bonds3

About 3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide

3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide (PubChem CID 135393471) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide
PubChem CID135393471
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccco2)c(N2CC=CCCC2)nc1N
InChIInChI=1S/C16H19N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h1,3,5-6,9H,2,4,7-8H2,(H2,17,21)(H4,18,19,22,24)
InChIKeyQWUKNTKGSHSLIK-UHFFFAOYSA-N
XLogP0.89
TPSA149.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide (CID 135393471) is 3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2ccco2)c(N2CC=CCCC2)nc1N.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide?
The InChIKey is QWUKNTKGSHSLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h1,3,5-6,9H,2,4,7-8H2,(H2,17,21)(H4,18,19,22,24).
What are the key properties of 3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide has a molecular weight of 341.38 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-6-(furan-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 135393471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).