3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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

C53H63BrF6N14O8Si — CID 162091019

IUPAC3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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)OCCCBr.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCCO)c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N7O4.C20H16F3N7O3.C9H21BrOSi.CH4/c1-13-15(23(24,25)26)9-14(10-27-13)16-5-3-6-17(29-16)30-18(35)11-32-12-28-20-19(32)21(36)33(7-4-8-34)22(37)31(20)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;1-9(2,3)12(4,5)11-8-6-7-10;/h3,5-6,9-10,12,34H,4,7-8,11H2,1-2H3,(H,29,30,35);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);6-8H2,1-5H3;1H4
InChIKeyZDPMIJZFXVAKQY-UHFFFAOYSA-N
MW1246.15 g/mol
LogP7.98
Rot. Bonds15

About 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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

3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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 162091019) has the molecular formula C53H63BrF6N14O8Si and a molecular weight of 1246.15 g/mol. Its IUPAC name is 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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 Name3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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 CID162091019
Molecular FormulaC53H63BrF6N14O8Si
Molecular Weight1246.15 g/mol
Exact Mass1244.38
IUPAC Name3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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)OCCCBr.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCCO)c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N7O4.C20H16F3N7O3.C9H21BrOSi.CH4/c1-13-15(23(24,25)26)9-14(10-27-13)16-5-3-6-17(29-16)30-18(35)11-32-12-28-20-19(32)21(36)33(7-4-8-34)22(37)31(20)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;1-9(2,3)12(4,5)11-8-6-7-10;/h3,5-6,9-10,12,34H,4,7-8,11H2,1-2H3,(H,29,30,35);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);6-8H2,1-5H3;1H4
InChIKeyZDPMIJZFXVAKQY-UHFFFAOYSA-N
XLogP7.98
TPSA273.72 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.15
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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
(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
(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
(2S)-N-[6-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-3-yl]pyridin-2-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
CID 118961263
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
2-[3,8-dimethyl-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 118961327
2-[3,8-dimethyl-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 118961329
(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-oxobutyl)purin-7-yl]propanamide
CID 118961486
2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]acetamide
CID 118969935
N-(2,2-difluoroethyl)-6-[2-(6-methylpyridin-2-yl)pyridin-3-yl]imidazo[1,2-a]pyridine-3-carboxamide;6-[2-(6-methylpyridin-2-yl)pyridin-3-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 122478588

Frequently Asked Questions

What is the IUPAC name of 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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 162091019) is 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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)OCCCBr.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCCO)c(=O)n4C)n2)cc1C(F)(F)F.
What is the InChIKey of 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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 ZDPMIJZFXVAKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O4.C20H16F3N7O3.C9H21BrOSi.CH4/c1-13-15(23(24,25)26)9-14(10-27-13)16-5-3-6-17(29-16)30-18(35)11-32-12-28-20-19(32)21(36)33(7-4-8-34)22(37)31(20)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;1-9(2,3)12(4,5)11-8-6-7-10;/h3,5-6,9-10,12,34H,4,7-8,11H2,1-2H3,(H,29,30,35);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);6-8H2,1-5H3;1H4.
What are the key properties of 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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?
3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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 1246.15 g/mol, XLogP of 7.98, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-(3-hydroxypropyl)-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 162091019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).