3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide

C15H18ClFN6O2 — CID 166074795

IUPAC3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide
SMILESN/C(CC(N)CO)=N\N(N)c1ccc(Oc2ncc(Cl)cc2F)cc1
InChIInChI=1S/C15H18ClFN6O2/c16-9-5-13(17)15(21-7-9)25-12-3-1-11(2-4-12)23(20)22-14(19)6-10(18)8-24/h1-5,7,10,24H,6,8,18,20H2,(H2,19,22)
InChIKeyALFXLUOZLNNKLE-UHFFFAOYSA-N
MW368.80 g/mol
LogP1.33
Rot. Bonds7

About 3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide

3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide (PubChem CID 166074795) has the molecular formula C15H18ClFN6O2 and a molecular weight of 368.80 g/mol. Its IUPAC name is 3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide.

Molecular Properties

Compound Name3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide
PubChem CID166074795
Molecular FormulaC15H18ClFN6O2
Molecular Weight368.80 g/mol
Exact Mass368.12
IUPAC Name3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide
SMILESN/C(CC(N)CO)=N\N(N)c1ccc(Oc2ncc(Cl)cc2F)cc1
InChIInChI=1S/C15H18ClFN6O2/c16-9-5-13(17)15(21-7-9)25-12-3-1-11(2-4-12)23(20)22-14(19)6-10(18)8-24/h1-5,7,10,24H,6,8,18,20H2,(H2,19,22)
InChIKeyALFXLUOZLNNKLE-UHFFFAOYSA-N
XLogP1.33
TPSA136.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 43259363
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CID 79728774
CID 79728774
CID 131989107
CID 131989107
CID 131989108
CID 131989108
CID 131989109
CID 131989109
CID 145211095
CID 145211095
CID 151314328
CID 151314328
CID 151640271
CID 151640271
CID 166021291
CID 166021291
CID 166021357
CID 166021357
CID 166021360
CID 166021360

Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide?
The IUPAC name of 3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide (CID 166074795) is 3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide.
What is the SMILES notation for 3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide?
The canonical SMILES for 3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide is N/C(CC(N)CO)=N\N(N)c1ccc(Oc2ncc(Cl)cc2F)cc1.
What is the InChIKey of 3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide?
The InChIKey is ALFXLUOZLNNKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN6O2/c16-9-5-13(17)15(21-7-9)25-12-3-1-11(2-4-12)23(20)22-14(19)6-10(18)8-24/h1-5,7,10,24H,6,8,18,20H2,(H2,19,22).
What are the key properties of 3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide?
3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide has a molecular weight of 368.80 g/mol, XLogP of 1.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-[N-amino-4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]anilino]-4-hydroxybutanimidamide is sourced from PubChem (CID 166074795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).