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

C20H20FN7O2 — CID 135393476

IUPAC3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CC=CCCC2)nc1N
InChIInChI=1S/C20H20FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h1,3,5-7,10H,2,4,8-9H2,(H2,22,26)(H4,23,24,27,29)
InChIKeyONDJZSBUZYGQJV-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.18
Rot. Bonds3

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

3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide (PubChem CID 135393476) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide
PubChem CID135393476
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CC=CCCC2)nc1N
InChIInChI=1S/C20H20FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h1,3,5-7,10H,2,4,8-9H2,(H2,22,26)(H4,23,24,27,29)
InChIKeyONDJZSBUZYGQJV-UHFFFAOYSA-N
XLogP2.18
TPSA149.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.18
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-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide (CID 135393476) is 3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CC=CCCC2)nc1N.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide?
The InChIKey is ONDJZSBUZYGQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h1,3,5-7,10H,2,4,8-9H2,(H2,22,26)(H4,23,24,27,29).
What are the key properties of 3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-6-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide has a molecular weight of 409.43 g/mol, XLogP of 2.18, 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-(4-fluoro-1-benzofuran-2-yl)-5-(2,3,4,7-tetrahydroazepin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 135393476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).