3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide

C15H18FN7O2 — CID 177376670

IUPAC3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide
SMILESCN(CCO)c1nc(N)c(C(=O)N=C(N)N)nc1-c1ccc(F)cc1
InChIInChI=1S/C15H18FN7O2/c1-23(6-7-24)13-10(8-2-4-9(16)5-3-8)20-11(12(17)21-13)14(25)22-15(18)19/h2-5,24H,6-7H2,1H3,(H2,17,21)(H4,18,19,22,25)
InChIKeyPUGCGRQEHSDOTJ-UHFFFAOYSA-N
MW347.35 g/mol
LogP-0.29
Rot. Bonds5

About 3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide

3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide (PubChem CID 177376670) has the molecular formula C15H18FN7O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide
PubChem CID177376670
Molecular FormulaC15H18FN7O2
Molecular Weight347.35 g/mol
Exact Mass347.15
IUPAC Name3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide
SMILESCN(CCO)c1nc(N)c(C(=O)N=C(N)N)nc1-c1ccc(F)cc1
InChIInChI=1S/C15H18FN7O2/c1-23(6-7-24)13-10(8-2-4-9(16)5-3-8)20-11(12(17)21-13)14(25)22-15(18)19/h2-5,24H,6-7H2,1H3,(H2,17,21)(H4,18,19,22,25)
InChIKeyPUGCGRQEHSDOTJ-UHFFFAOYSA-N
XLogP-0.29
TPSA156.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide (CID 177376670) is 3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide is CN(CCO)c1nc(N)c(C(=O)N=C(N)N)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide?
The InChIKey is PUGCGRQEHSDOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN7O2/c1-23(6-7-24)13-10(8-2-4-9(16)5-3-8)20-11(12(17)21-13)14(25)22-15(18)19/h2-5,24H,6-7H2,1H3,(H2,17,21)(H4,18,19,22,25).
What are the key properties of 3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide has a molecular weight of 347.35 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-6-(4-fluorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 177376670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).