2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide

C28H27FN4O4S — CID 58789050

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide
SMILESCOc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)c1
InChIInChI=1S/C28H27FN4O4S/c1-37-20-7-11-24(29)23(15-20)26(33-19-6-10-22-17(14-19)12-13-31-27(22)30)28(34)32-16-18-4-2-3-5-25(18)38(35,36)21-8-9-21/h2-7,10-15,21,26,33H,8-9,16H2,1H3,(H2,30,31)(H,32,34)
InChIKeyYCAYRIADXUIKJD-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.37
Rot. Bonds9

About 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide

2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide (PubChem CID 58789050) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide
PubChem CID58789050
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide
SMILESCOc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)c1
InChIInChI=1S/C28H27FN4O4S/c1-37-20-7-11-24(29)23(15-20)26(33-19-6-10-22-17(14-19)12-13-31-27(22)30)28(34)32-16-18-4-2-3-5-25(18)38(35,36)21-8-9-21/h2-7,10-15,21,26,33H,8-9,16H2,1H3,(H2,30,31)(H,32,34)
InChIKeyYCAYRIADXUIKJD-UHFFFAOYSA-N
XLogP4.37
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide with MolForge

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Related Compounds

(5r,11r)-11-[(1-Amino-4-Fluoroisoquinolin-6-Yl)amino]-16-(Cyclopropylsulfonyl)-7-(2,2-Difluoroethoxy)-5,13-Dimethyl-2,13-Diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-Hexaene-3,12-Dione
CID 86344699
(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-N-(Phenylsulfonyl)ethanamide
CID 69295008
(2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]pyrrolidine-3-carboxylic acid
CID 57942854
(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-N-(3-Sulfamoylbenzyl)ethanamide
CID 58788975
2-[(1-aminoisoquinolin-6-yl)amino]-N-(3-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10099038
2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10392348
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 10415115
2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10460210
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide
CID 11758475
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 15947513
N-[(5-acetamido-2-ethylsulfonylphenyl)methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 15948627
methyl N-[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2,4-difluorophenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
CID 57942680

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide (CID 58789050) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide is COc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)c1.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide?
The InChIKey is YCAYRIADXUIKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-37-20-7-11-24(29)23(15-20)26(33-19-6-10-22-17(14-19)12-13-31-27(22)30)28(34)32-16-18-4-2-3-5-25(18)38(35,36)21-8-9-21/h2-7,10-15,21,26,33H,8-9,16H2,1H3,(H2,30,31)(H,32,34).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide has a molecular weight of 534.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(2-fluoro-5-methoxyphenyl)acetamide is sourced from PubChem (CID 58789050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).