1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide

C46H43BrF6N16O8 — CID 162080489

IUPAC1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide
SMILESCCC(=O)CBr.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cncc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N8O4.C19H15F3N8O3.C4H7BrO/c1-4-14(35)9-34-21(37)19-20(32(3)22(34)38)29-11-33(19)10-18(36)31-17-8-27-7-16(30-17)13-5-15(23(24,25)26)12(2)28-6-13;1-9-11(19(20,21)22)3-10(4-24-9)12-5-23-6-13(26-12)27-14(31)7-30-8-25-16-15(30)17(32)28-18(33)29(16)2;1-2-4(6)3-5/h5-8,11H,4,9-10H2,1-3H3,(H,30,31,36);3-6,8H,7H2,1-2H3,(H,26,27,31)(H,28,32,33);2-3H2,1H3
InChIKeyZCGVIBCOUPWIIO-UHFFFAOYSA-N
MW1141.85 g/mol
LogP4.30
Rot. Bonds13

About 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide

1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide (PubChem CID 162080489) has the molecular formula C46H43BrF6N16O8 and a molecular weight of 1141.85 g/mol. Its IUPAC name is 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide.

Molecular Properties

Compound Name1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide
PubChem CID162080489
Molecular FormulaC46H43BrF6N16O8
Molecular Weight1141.85 g/mol
Exact Mass1140.25
IUPAC Name1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide
SMILESCCC(=O)CBr.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cncc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N8O4.C19H15F3N8O3.C4H7BrO/c1-4-14(35)9-34-21(37)19-20(32(3)22(34)38)29-11-33(19)10-18(36)31-17-8-27-7-16(30-17)13-5-15(23(24,25)26)12(2)28-6-13;1-9-11(19(20,21)22)3-10(4-24-9)12-5-23-6-13(26-12)27-14(31)7-30-8-25-16-15(30)17(32)28-18(33)29(16)2;1-2-4(6)3-5/h5-8,11H,4,9-10H2,1-3H3,(H,30,31,36);3-6,8H,7H2,1-2H3,(H,26,27,31)(H,28,32,33);2-3H2,1H3
InChIKeyZCGVIBCOUPWIIO-UHFFFAOYSA-N
XLogP4.30
TPSA304.18 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.85
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide with MolForge

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Related Compounds

Imidazo[1,2-a]pyridin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098988
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 118961432
3-Ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[[4-[5-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]purine-2,6-dione
CID 134205583
3-Ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione
CID 134205595
(S)-2-(3-Methyl-1-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-2-yl)propanamide
CID 118961431
(S)-2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-(2-((S)-2-(trifluoromethyl)pyrrolidin-1-yl)pyrimidin-5-yl)pyridin-2-yl)propanamide
CID 86727122
N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 86763828
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide
CID 86763943
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide
CID 86763944
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]acetamide
CID 86763945
N-[5-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 86764047
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]propanamide
CID 90283892

Frequently Asked Questions

What is the IUPAC name of 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide?
The IUPAC name of 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide (CID 162080489) is 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide.
What is the SMILES notation for 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide?
The canonical SMILES for 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide is CCC(=O)CBr.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cncc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F.
What is the InChIKey of 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide?
The InChIKey is ZCGVIBCOUPWIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O4.C19H15F3N8O3.C4H7BrO/c1-4-14(35)9-34-21(37)19-20(32(3)22(34)38)29-11-33(19)10-18(36)31-17-8-27-7-16(30-17)13-5-15(23(24,25)26)12(2)28-6-13;1-9-11(19(20,21)22)3-10(4-24-9)12-5-23-6-13(26-12)27-14(31)7-30-8-25-16-15(30)17(32)28-18(33)29(16)2;1-2-4(6)3-5/h5-8,11H,4,9-10H2,1-3H3,(H,30,31,36);3-6,8H,7H2,1-2H3,(H,26,27,31)(H,28,32,33);2-3H2,1H3.
What are the key properties of 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide?
1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide has a molecular weight of 1141.85 g/mol, XLogP of 4.30, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]acetamide is sourced from PubChem (CID 162080489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).