2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid

C34H39F3N4O6 — CID 69273380

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2OC(C)C)ccc1OC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H38N4O4.C2HF3O2/c1-6-38-29-18-23(11-14-28(29)40-21(4)5)30(36-25-12-13-26-22(17-25)15-16-34-31(26)33)32(37)35-19-24-9-7-8-10-27(24)39-20(2)3;3-2(4,5)1(6)7/h7-18,20-21,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,37);(H,6,7)
InChIKeyOSNZHDLIIUPKLN-UHFFFAOYSA-N
MW656.70 g/mol
LogP6.89
Rot. Bonds12

About 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69273380) has the molecular formula C34H39F3N4O6 and a molecular weight of 656.70 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID69273380
Molecular FormulaC34H39F3N4O6
Molecular Weight656.70 g/mol
Exact Mass656.28
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2OC(C)C)ccc1OC(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H38N4O4.C2HF3O2/c1-6-38-29-18-23(11-14-28(29)40-21(4)5)30(36-25-12-13-26-22(17-25)15-16-34-31(26)33)32(37)35-19-24-9-7-8-10-27(24)39-20(2)3;3-2(4,5)1(6)7/h7-18,20-21,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,37);(H,6,7)
InChIKeyOSNZHDLIIUPKLN-UHFFFAOYSA-N
XLogP6.89
TPSA145.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid (CID 69273380) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2OC(C)C)ccc1OC(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OSNZHDLIIUPKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4.C2HF3O2/c1-6-38-29-18-23(11-14-28(29)40-21(4)5)30(36-25-12-13-26-22(17-25)15-16-34-31(26)33)32(37)35-19-24-9-7-8-10-27(24)39-20(2)3;3-2(4,5)1(6)7/h7-18,20-21,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,37);(H,6,7).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid?
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 656.70 g/mol, XLogP of 6.89, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69273380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).