2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

C51H59BrF6N14O8Si — CID 159871596

IUPAC2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESC.CC(C)(C)[Si](C)(C)OCCBr.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCO)c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N7O4.C20H16F3N7O3.C8H19BrOSi.CH4/c1-12-14(22(23,24)25)8-13(9-26-12)15-4-3-5-16(28-15)29-17(34)10-31-11-27-19-18(31)20(35)32(6-7-33)21(36)30(19)2;1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-8(2,3)11(4,5)10-7-6-9;/h3-5,8-9,11,33H,6-7,10H2,1-2H3,(H,28,29,34);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);6-7H2,1-5H3;1H4
InChIKeyNSKOMUWMTRBGMT-UHFFFAOYSA-N
MW1218.10 g/mol
LogP7.20
Rot. Bonds13

About 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide

2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 159871596) has the molecular formula C51H59BrF6N14O8Si and a molecular weight of 1218.10 g/mol. Its IUPAC name is 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID159871596
Molecular FormulaC51H59BrF6N14O8Si
Molecular Weight1218.10 g/mol
Exact Mass1216.35
IUPAC Name2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESC.CC(C)(C)[Si](C)(C)OCCBr.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCO)c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N7O4.C20H16F3N7O3.C8H19BrOSi.CH4/c1-12-14(22(23,24)25)8-13(9-26-12)15-4-3-5-16(28-15)29-17(34)10-31-11-27-19-18(31)20(35)32(6-7-33)21(36)30(19)2;1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-8(2,3)11(4,5)10-7-6-9;/h3-5,8-9,11,33H,6-7,10H2,1-2H3,(H,28,29,34);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);6-7H2,1-5H3;1H4
InChIKeyNSKOMUWMTRBGMT-UHFFFAOYSA-N
XLogP7.20
TPSA273.72 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.10
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]propanamide
CID 118960975
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]acetamide
CID 118960998
2-[3,8-dimethyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]acetamide
CID 118961045
2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]acetamide
CID 118961097
2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridin-2-yl]acetamide
CID 118961114
2-[1-(2-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 118961115
(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[5-methyl-6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]propanamide
CID 118961142
(2S)-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]propanamide
CID 118961159
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]acetamide
CID 118961166
(2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-3-yl]pyridin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
CID 118961252
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridin-2-yl]acetamide
CID 118961291
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 118961293

Frequently Asked Questions

What is the IUPAC name of 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 159871596) is 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is C.CC(C)(C)[Si](C)(C)OCCBr.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCO)c(=O)n4C)n2)cc1C(F)(F)F.
What is the InChIKey of 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is NSKOMUWMTRBGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O4.C20H16F3N7O3.C8H19BrOSi.CH4/c1-12-14(22(23,24)25)8-13(9-26-12)15-4-3-5-16(28-15)29-17(34)10-31-11-27-19-18(31)20(35)32(6-7-33)21(36)30(19)2;1-10-12(20(21,22)23)6-11(7-24-10)13-4-3-5-14(26-13)27-15(31)8-30-9-25-17-16(30)18(32)28-19(33)29(17)2;1-8(2,3)11(4,5)10-7-6-9;/h3-5,8-9,11,33H,6-7,10H2,1-2H3,(H,28,29,34);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);6-7H2,1-5H3;1H4.
What are the key properties of 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 1218.10 g/mol, XLogP of 7.20, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethoxy-tert-butyl-dimethylsilane;2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;methane;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 159871596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).