3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide

C18H23N7O — CID 11152403

IUPAC3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccccc2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C18H23N7O/c19-15-14(17(26)24-18(20)21)22-13(12-8-4-3-5-9-12)16(23-15)25-10-6-1-2-7-11-25/h3-5,8-9H,1-2,6-7,10-11H2,(H2,19,23)(H4,20,21,24,26)
InChIKeyDLNOQRGQJYTFNZ-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.52
Rot. Bonds3

About 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide

3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide (PubChem CID 11152403) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide
PubChem CID11152403
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2ccccc2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C18H23N7O/c19-15-14(17(26)24-18(20)21)22-13(12-8-4-3-5-9-12)16(23-15)25-10-6-1-2-7-11-25/h3-5,8-9H,1-2,6-7,10-11H2,(H2,19,23)(H4,20,21,24,26)
InChIKeyDLNOQRGQJYTFNZ-UHFFFAOYSA-N
XLogP1.52
TPSA136.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide (CID 11152403) is 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2ccccc2)c(N2CCCCCC2)nc1N.
What is the InChIKey of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide?
The InChIKey is DLNOQRGQJYTFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c19-15-14(17(26)24-18(20)21)22-13(12-8-4-3-5-9-12)16(23-15)25-10-6-1-2-7-11-25/h3-5,8-9H,1-2,6-7,10-11H2,(H2,19,23)(H4,20,21,24,26).
What are the key properties of 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide?
3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(azepan-1-yl)-N-(diaminomethylidene)-6-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 11152403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).