1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C33H51N5O3Si — CID 59540969

IUPAC1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)CCOc1cc(-c2cnc3c(n2)c(C(=O)C(C)(C)C)cn3COCC[Si](C)(C)C)cc(N2CCC(C)(C)C2)c1
InChIInChI=1S/C33H51N5O3Si/c1-32(2,3)30(39)27-21-38(23-40-15-16-42(8,9)10)31-29(27)35-28(20-34-31)24-17-25(37-12-11-33(4,5)22-37)19-26(18-24)41-14-13-36(6)7/h17-21H,11-16,22-23H2,1-10H3
InChIKeyJDQASYOJRFKMSA-UHFFFAOYSA-N
MW593.89 g/mol
LogP6.82
Rot. Bonds12

About 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540969) has the molecular formula C33H51N5O3Si and a molecular weight of 593.89 g/mol. Its IUPAC name is 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540969
Molecular FormulaC33H51N5O3Si
Molecular Weight593.89 g/mol
Exact Mass593.38
IUPAC Name1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCN(C)CCOc1cc(-c2cnc3c(n2)c(C(=O)C(C)(C)C)cn3COCC[Si](C)(C)C)cc(N2CCC(C)(C)C2)c1
InChIInChI=1S/C33H51N5O3Si/c1-32(2,3)30(39)27-21-38(23-40-15-16-42(8,9)10)31-29(27)35-28(20-34-31)24-17-25(37-12-11-33(4,5)22-37)19-26(18-24)41-14-13-36(6)7/h17-21H,11-16,22-23H2,1-10H3
InChIKeyJDQASYOJRFKMSA-UHFFFAOYSA-N
XLogP6.82
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.89
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540969) is 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CN(C)CCOc1cc(-c2cnc3c(n2)c(C(=O)C(C)(C)C)cn3COCC[Si](C)(C)C)cc(N2CCC(C)(C)C2)c1.
What is the InChIKey of 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JDQASYOJRFKMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O3Si/c1-32(2,3)30(39)27-21-38(23-40-15-16-42(8,9)10)31-29(27)35-28(20-34-31)24-17-25(37-12-11-33(4,5)22-37)19-26(18-24)41-14-13-36(6)7/h17-21H,11-16,22-23H2,1-10H3.
What are the key properties of 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 593.89 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(dimethylamino)ethoxy]-5-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).