2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

C31H38F3N7O5Si — CID 140811128

IUPAC2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCCC(=O)Cn1c(=O)c2c(nc(CO[Si](C)(C)C(C)(C)C)n2C(C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C31H38F3N7O5Si/c1-9-20(42)16-40-28(44)25-26(39(6)29(40)45)38-24(17-46-47(7,8)30(3,4)5)41(25)18(2)27(43)37-23-12-10-11-21(36-23)19-13-14-22(35-15-19)31(32,33)34/h10-15,18H,9,16-17H2,1-8H3,(H,36,37,43)
InChIKeyCZHFQUNGGQYFMA-UHFFFAOYSA-N
MW673.77 g/mol
LogP5.07
Rot. Bonds10

About 2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 140811128) has the molecular formula C31H38F3N7O5Si and a molecular weight of 673.77 g/mol. Its IUPAC name is 2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
PubChem CID140811128
Molecular FormulaC31H38F3N7O5Si
Molecular Weight673.77 g/mol
Exact Mass673.27
IUPAC Name2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
SMILESCCC(=O)Cn1c(=O)c2c(nc(CO[Si](C)(C)C(C)(C)C)n2C(C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C31H38F3N7O5Si/c1-9-20(42)16-40-28(44)25-26(39(6)29(40)45)38-24(17-46-47(7,8)30(3,4)5)41(25)18(2)27(43)37-23-12-10-11-21(36-23)19-13-14-22(35-15-19)31(32,33)34/h10-15,18H,9,16-17H2,1-8H3,(H,36,37,43)
InChIKeyCZHFQUNGGQYFMA-UHFFFAOYSA-N
XLogP5.07
TPSA143.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The IUPAC name of 2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 140811128) is 2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.
What is the SMILES notation for 2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The canonical SMILES for 2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is CCC(=O)Cn1c(=O)c2c(nc(CO[Si](C)(C)C(C)(C)C)n2C(C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)nc3)n2)n(C)c1=O.
What is the InChIKey of 2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
The InChIKey is CZHFQUNGGQYFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O5Si/c1-9-20(42)16-40-28(44)25-26(39(6)29(40)45)38-24(17-46-47(7,8)30(3,4)5)41(25)18(2)27(43)37-23-12-10-11-21(36-23)19-13-14-22(35-15-19)31(32,33)34/h10-15,18H,9,16-17H2,1-8H3,(H,36,37,43).
What are the key properties of 2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?
2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 673.77 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 140811128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).