5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide

C22H25ClN6O2 — CID 134276716

IUPAC5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide
SMILESCCN(CC)CC(O)CNC(=O)c1ncc(C#Cc2c(N)ncc3ccc(Cl)cc23)[nH]1
InChIInChI=1S/C22H25ClN6O2/c1-3-29(4-2)13-17(30)12-27-22(31)21-26-11-16(28-21)7-8-18-19-9-15(23)6-5-14(19)10-25-20(18)24/h5-6,9-11,17,30H,3-4,12-13H2,1-2H3,(H2,24,25)(H,26,28)(H,27,31)
InChIKeyMOOUUULVVNVOEU-UHFFFAOYSA-N
MW440.94 g/mol
LogP2.03
Rot. Bonds7

About 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide

5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide (PubChem CID 134276716) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide
PubChem CID134276716
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide
SMILESCCN(CC)CC(O)CNC(=O)c1ncc(C#Cc2c(N)ncc3ccc(Cl)cc23)[nH]1
InChIInChI=1S/C22H25ClN6O2/c1-3-29(4-2)13-17(30)12-27-22(31)21-26-11-16(28-21)7-8-18-19-9-15(23)6-5-14(19)10-25-20(18)24/h5-6,9-11,17,30H,3-4,12-13H2,1-2H3,(H2,24,25)(H,26,28)(H,27,31)
InChIKeyMOOUUULVVNVOEU-UHFFFAOYSA-N
XLogP2.03
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide
CID 134276935
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane
CID 142291187
[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate
CID 142291148
(3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide
CID 167104071
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
CID 134264266
4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
4-[2-[6-chloro-3-(methanesulfonamido)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277026
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277019
4-[4-(3-amino-6-chloroisoquinolin-4-yl)imidazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276880
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
4-[2-[3-amino-7-(1H-pyrazol-5-yl)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276930

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide (CID 134276716) is 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide is CCN(CC)CC(O)CNC(=O)c1ncc(C#Cc2c(N)ncc3ccc(Cl)cc23)[nH]1.
What is the InChIKey of 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide?
The InChIKey is MOOUUULVVNVOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c1-3-29(4-2)13-17(30)12-27-22(31)21-26-11-16(28-21)7-8-18-19-9-15(23)6-5-14(19)10-25-20(18)24/h5-6,9-11,17,30H,3-4,12-13H2,1-2H3,(H2,24,25)(H,26,28)(H,27,31).
What are the key properties of 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide?
5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 134276716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).