2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol

C22H28N8O4 — CID 123609191

IUPAC2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol
SMILESCC(=NOCCO)c1cnc2ccc(CN(N)c3nc(C(C)=NOCCO)cnc3N)cc2c1
InChIInChI=1S/C22H28N8O4/c1-14(28-33-7-5-31)18-10-17-9-16(3-4-19(17)25-11-18)13-30(24)22-21(23)26-12-20(27-22)15(2)29-34-8-6-32/h3-4,9-12,31-32H,5-8,13,24H2,1-2H3,(H2,23,26)
InChIKeyAWMCDIRLQNCALQ-UHFFFAOYSA-N
MW468.52 g/mol
LogP0.95
Rot. Bonds11

About 2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol

2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol (PubChem CID 123609191) has the molecular formula C22H28N8O4 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol.

Molecular Properties

Compound Name2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol
PubChem CID123609191
Molecular FormulaC22H28N8O4
Molecular Weight468.52 g/mol
Exact Mass468.22
IUPAC Name2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol
SMILESCC(=NOCCO)c1cnc2ccc(CN(N)c3nc(C(C)=NOCCO)cnc3N)cc2c1
InChIInChI=1S/C22H28N8O4/c1-14(28-33-7-5-31)18-10-17-9-16(3-4-19(17)25-11-18)13-30(24)22-21(23)26-12-20(27-22)15(2)29-34-8-6-32/h3-4,9-12,31-32H,5-8,13,24H2,1-2H3,(H2,23,26)
InChIKeyAWMCDIRLQNCALQ-UHFFFAOYSA-N
XLogP0.95
TPSA177.59 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol?
The IUPAC name of 2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol (CID 123609191) is 2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol.
What is the SMILES notation for 2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol?
The canonical SMILES for 2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol is CC(=NOCCO)c1cnc2ccc(CN(N)c3nc(C(C)=NOCCO)cnc3N)cc2c1.
What is the InChIKey of 2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol?
The InChIKey is AWMCDIRLQNCALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O4/c1-14(28-33-7-5-31)18-10-17-9-16(3-4-19(17)25-11-18)13-30(24)22-21(23)26-12-20(27-22)15(2)29-34-8-6-32/h3-4,9-12,31-32H,5-8,13,24H2,1-2H3,(H2,23,26).
What are the key properties of 2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol?
2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol has a molecular weight of 468.52 g/mol, XLogP of 0.95, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[amino-[3-amino-6-[N-(2-hydroxyethoxy)-C-methylcarbonimidoyl]pyrazin-2-yl]amino]methyl]quinolin-3-yl]ethylideneamino]oxyethanol is sourced from PubChem (CID 123609191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).