2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide

C31H36N4O5S — CID 58789193

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIInChI=1S/C31H36N4O5S/c1-5-39-27-18-22(11-14-26(27)40-20(3)4)29(35-24-12-13-25-21(17-24)15-16-33-30(25)32)31(36)34-19-23-9-7-8-10-28(23)41(37,38)6-2/h7-18,20,29,35H,5-6,19H2,1-4H3,(H2,32,33)(H,34,36)
InChIKeyZTNZCYHAMGCHNM-UHFFFAOYSA-N
MW576.72 g/mol
LogP5.27
Rot. Bonds12

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

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide (PubChem CID 58789193) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide
PubChem CID58789193
Molecular FormulaC31H36N4O5S
Molecular Weight576.72 g/mol
Exact Mass576.24
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIInChI=1S/C31H36N4O5S/c1-5-39-27-18-22(11-14-26(27)40-20(3)4)29(35-24-12-13-25-21(17-24)15-16-33-30(25)32)31(36)34-19-23-9-7-8-10-28(23)41(37,38)6-2/h7-18,20,29,35H,5-6,19H2,1-4H3,(H2,32,33)(H,34,36)
InChIKeyZTNZCYHAMGCHNM-UHFFFAOYSA-N
XLogP5.27
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 55.27
H-Bond Donors ≤ 53
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-ethylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide (CID 58789193) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)CC)ccc1OC(C)C.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide?
The InChIKey is ZTNZCYHAMGCHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-5-39-27-18-22(11-14-26(27)40-20(3)4)29(35-24-12-13-25-21(17-24)15-16-33-30(25)32)31(36)34-19-23-9-7-8-10-28(23)41(37,38)6-2/h7-18,20,29,35H,5-6,19H2,1-4H3,(H2,32,33)(H,34,36).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-ethylsulfonylphenyl)methyl]acetamide has a molecular weight of 576.72 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 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-ethylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 58789193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).