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

C48H45BrF6N14O8 — CID 160911710

IUPAC1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCCC(=O)CBr.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C24H22F3N7O4.C20H16F3N7O3.C4H7BrO/c1-4-15(35)10-34-22(37)20-21(32(3)23(34)38)29-12-33(20)11-19(36)31-18-7-5-6-17(30-18)14-8-16(24(25,26)27)13(2)28-9-14;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;1-2-4(6)3-5/h5-9,12H,4,10-11H2,1-3H3,(H,30,31,36);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2-3H2,1H3
InChIKeySQWIVJHVNPRHQH-UHFFFAOYSA-N
MW1139.87 g/mol
LogP5.51
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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 160911710) has the molecular formula C48H45BrF6N14O8 and a molecular weight of 1139.87 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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
PubChem CID160911710
Molecular FormulaC48H45BrF6N14O8
Molecular Weight1139.87 g/mol
Exact Mass1138.26
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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide
SMILESCCC(=O)CBr.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)n2)cc1C(F)(F)F
InChIInChI=1S/C24H22F3N7O4.C20H16F3N7O3.C4H7BrO/c1-4-15(35)10-34-22(37)20-21(32(3)23(34)38)29-12-33(20)11-19(36)31-18-7-5-6-17(30-18)14-8-16(24(25,26)27)13(2)28-9-14;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;1-2-4(6)3-5/h5-9,12H,4,10-11H2,1-3H3,(H,30,31,36);3-7,9H,8H2,1-2H3,(H,26,27,31)(H,28,32,33);2-3H2,1H3
InChIKeySQWIVJHVNPRHQH-UHFFFAOYSA-N
XLogP5.51
TPSA278.40 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.87
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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]-2-pyridinyl]acetamide;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

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
US9981944, Example 68
CID 122478560
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
(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
[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone
CID 70953421
(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

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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide (CID 160911710) 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]-2-pyridinyl]acetamide;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 1-bromobutan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is CCC(=O)CBr.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(-c3cnc(C)c(C(F)(F)F)c3)n2)n(C)c1=O.Cc1ncc(-c2cccc(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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is SQWIVJHVNPRHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O4.C20H16F3N7O3.C4H7BrO/c1-4-15(35)10-34-22(37)20-21(32(3)23(34)38)29-12-33(20)11-19(36)31-18-7-5-6-17(30-18)14-8-16(24(25,26)27)13(2)28-9-14;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;1-2-4(6)3-5/h5-9,12H,4,10-11H2,1-3H3,(H,30,31,36);3-7,9H,8H2,1-2H3,(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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 1139.87 g/mol, XLogP of 5.51, 13 rotatable bonds, 3 hydrogen bond donors, and 19 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]-2-pyridinyl]acetamide;2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 160911710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).