2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid

C30H31F3N4O5S — CID 69273553

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCCc1cccc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(C)(=O)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N4O3S.C2HF3O2/c1-3-7-19-8-6-10-21(16-19)26(32-23-12-13-24-20(17-23)14-15-30-27(24)29)28(33)31-18-22-9-4-5-11-25(22)36(2,34)35;3-2(4,5)1(6)7/h4-6,8-17,26,32H,3,7,18H2,1-2H3,(H2,29,30)(H,31,33);(H,6,7)
InChIKeyUJTKUDRVWJELKW-UHFFFAOYSA-N
MW616.66 g/mol
LogP5.28
Rot. Bonds9

About 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid

2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69273553) has the molecular formula C30H31F3N4O5S and a molecular weight of 616.66 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID69273553
Molecular FormulaC30H31F3N4O5S
Molecular Weight616.66 g/mol
Exact Mass616.20
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCCc1cccc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(C)(=O)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N4O3S.C2HF3O2/c1-3-7-19-8-6-10-21(16-19)26(32-23-12-13-24-20(17-23)14-15-30-27(24)29)28(33)31-18-22-9-4-5-11-25(22)36(2,34)35;3-2(4,5)1(6)7/h4-6,8-17,26,32H,3,7,18H2,1-2H3,(H2,29,30)(H,31,33);(H,6,7)
InChIKeyUJTKUDRVWJELKW-UHFFFAOYSA-N
XLogP5.28
TPSA151.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid (CID 69273553) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid is CCCc1cccc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(C)(=O)=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UJTKUDRVWJELKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S.C2HF3O2/c1-3-7-19-8-6-10-21(16-19)26(32-23-12-13-24-20(17-23)14-15-30-27(24)29)28(33)31-18-22-9-4-5-11-25(22)36(2,34)35;3-2(4,5)1(6)7/h4-6,8-17,26,32H,3,7,18H2,1-2H3,(H2,29,30)(H,31,33);(H,6,7).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.66 g/mol, XLogP of 5.28, 9 rotatable bonds, 4 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-methylsulfonylphenyl)methyl]-2-(3-propylphenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69273553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).