5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide

C20H20N8 — CID 139307551

IUPAC5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(C#CCN(C)C)cc23)cn1
InChIInChI=1S/C20H20N8/c1-28(2)9-3-4-13-5-6-14-11-25-20(23)18(16(14)10-13)27-26-15-7-8-17(19(21)22)24-12-15/h5-8,10-12H,9H2,1-2H3,(H3,21,22)(H2,23,25)/b27-26+
InChIKeyUHLWBVINAUOPNJ-CYYJNZCTSA-N
MW372.44 g/mol
LogP2.82
Rot. Bonds4

About 5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide

5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide (PubChem CID 139307551) has the molecular formula C20H20N8 and a molecular weight of 372.44 g/mol. Its IUPAC name is 5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide
PubChem CID139307551
Molecular FormulaC20H20N8
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(C#CCN(C)C)cc23)cn1
InChIInChI=1S/C20H20N8/c1-28(2)9-3-4-13-5-6-14-11-25-20(23)18(16(14)10-13)27-26-15-7-8-17(19(21)22)24-12-15/h5-8,10-12H,9H2,1-2H3,(H3,21,22)(H2,23,25)/b27-26+
InChIKeyUHLWBVINAUOPNJ-CYYJNZCTSA-N
XLogP2.82
TPSA129.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol
CID 157477554
2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol
CID 162173945
4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 118687485
4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol
CID 158391443
6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide
CID 161017959
5-methoxypyridine-2-carboximidamide;hydrochloride
CID 53484941
4-[(4-methoxyphenyl)diazenyl]isoquinolin-3-amine
CID 134913471
4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine
CID 162249552
isoquinoline-3-carboximidamide
CID 5069411
4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 158492866
5-(N-ethyl-4-methylanilino)pyridine-2-carboximidamide
CID 115489614
5-(4-ethoxyphenoxy)pyridine-2-carboximidamide
CID 115489787

Frequently Asked Questions

What is the IUPAC name of 5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide?
The IUPAC name of 5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide (CID 139307551) is 5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide.
What is the SMILES notation for 5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide?
The canonical SMILES for 5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(C#CCN(C)C)cc23)cn1.
What is the InChIKey of 5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide?
The InChIKey is UHLWBVINAUOPNJ-CYYJNZCTSA-N. The full InChI is InChI=1S/C20H20N8/c1-28(2)9-3-4-13-5-6-14-11-25-20(23)18(16(14)10-13)27-26-15-7-8-17(19(21)22)24-12-15/h5-8,10-12H,9H2,1-2H3,(H3,21,22)(H2,23,25)/b27-26+.
What are the key properties of 5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide?
5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide has a molecular weight of 372.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 139307551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).