3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide

C28H27FN6O2 — CID 138724487

IUPAC3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccn(CCN3CCOCC3)n2)cc1C#Cc1c(F)ccc2cnc(N)cc12
InChIInChI=1S/C28H27FN6O2/c1-19-2-3-21(28(36)32-27-8-9-35(33-27)11-10-34-12-14-37-15-13-34)16-20(19)4-6-23-24-17-26(30)31-18-22(24)5-7-25(23)29/h2-3,5,7-9,16-18H,10-15H2,1H3,(H2,30,31)(H,32,33,36)
InChIKeyGFNKYRWHHCWWHL-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.45
Rot. Bonds5

About 3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide

3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide (PubChem CID 138724487) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide
PubChem CID138724487
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccn(CCN3CCOCC3)n2)cc1C#Cc1c(F)ccc2cnc(N)cc12
InChIInChI=1S/C28H27FN6O2/c1-19-2-3-21(28(36)32-27-8-9-35(33-27)11-10-34-12-14-37-15-13-34)16-20(19)4-6-23-24-17-26(30)31-18-22(24)5-7-25(23)29/h2-3,5,7-9,16-18H,10-15H2,1H3,(H2,30,31)(H,32,33,36)
InChIKeyGFNKYRWHHCWWHL-UHFFFAOYSA-N
XLogP3.45
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 156555723
4-methyl-3-(2-pyridin-3-ylethynyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]benzamide
CID 155436438
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[5-chloro-6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide
CID 156556008
3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264224
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide;ethane
CID 142291262
2-amino-N-(2-morpholin-4-ylethyl)quinazoline-7-carboxamide
CID 143569714
N-(2,6-difluorophenyl)-6-(2-morpholin-4-ylethylamino)pyridine-3-carboxamide
CID 109154096
N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135701070
1-[(3-fluorophenyl)methyl]-3-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]urea
CID 56793041
4-chloro-N-[6-(2-morpholin-4-ylethylamino)pyridazin-3-yl]benzamide
CID 113040044
3-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)-4-methylbenzamide
CID 81458680
3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid
CID 172822611

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide (CID 138724487) is 3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide is Cc1ccc(C(=O)Nc2ccn(CCN3CCOCC3)n2)cc1C#Cc1c(F)ccc2cnc(N)cc12.
What is the InChIKey of 3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide?
The InChIKey is GFNKYRWHHCWWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-19-2-3-21(28(36)32-27-8-9-35(33-27)11-10-34-12-14-37-15-13-34)16-20(19)4-6-23-24-17-26(30)31-18-22(24)5-7-25(23)29/h2-3,5,7-9,16-18H,10-15H2,1H3,(H2,30,31)(H,32,33,36).
What are the key properties of 3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide?
3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide has a molecular weight of 498.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-6-fluoroisoquinolin-5-yl)ethynyl]-4-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 138724487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).