3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide

C23H18N6O — CID 134276672

IUPAC3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cnc(-c2ccc3c(N)ncc(C#Cc4cccc(/C(N)=N/O)c4)c3c2)cn1
InChIInChI=1S/C23H18N6O/c1-14-11-27-21(13-26-14)16-7-8-19-20(10-16)18(12-28-23(19)25)6-5-15-3-2-4-17(9-15)22(24)29-30/h2-4,7-13,30H,1H3,(H2,24,29)(H2,25,28)
InChIKeyATQHYVZXENYDCF-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.08
Rot. Bonds2

About 3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide

3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 134276672) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
PubChem CID134276672
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cnc(-c2ccc3c(N)ncc(C#Cc4cccc(/C(N)=N/O)c4)c3c2)cn1
InChIInChI=1S/C23H18N6O/c1-14-11-27-21(13-26-14)16-7-8-19-20(10-16)18(12-28-23(19)25)6-5-15-3-2-4-17(9-15)22(24)29-30/h2-4,7-13,30H,1H3,(H2,24,29)(H2,25,28)
InChIKeyATQHYVZXENYDCF-UHFFFAOYSA-N
XLogP3.08
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide (CID 134276672) is 3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide is Cc1cnc(-c2ccc3c(N)ncc(C#Cc4cccc(/C(N)=N/O)c4)c3c2)cn1.
What is the InChIKey of 3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is ATQHYVZXENYDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O/c1-14-11-27-21(13-26-14)16-7-8-19-20(10-16)18(12-28-23(19)25)6-5-15-3-2-4-17(9-15)22(24)29-30/h2-4,7-13,30H,1H3,(H2,24,29)(H2,25,28).
What are the key properties of 3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide?
3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 394.44 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-amino-6-(5-methylpyrazin-2-yl)isoquinolin-4-yl]ethynyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 134276672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).