5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate

C58H64BrF15N18O14S — CID 162165698

IUPAC5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESCc1cc(CCCCBr)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC(F)(F)F)n(C)c2=O)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC(F)(F)F)n(C)c2=O)on1.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(F)(F)F.Cn1c2c(c(=O)[nH]c1=O)CC=N2.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/2C16H18F3N5O3.C8H12BrNO.C8H7F3N4O2.C7H7N3O2.C3H2F6O3S/c2*1-10-7-11(27-21-10)5-3-4-6-24-14(25)12-13(22(2)15(24)26)20-9-23(12)8-16(17,18)19;1-7-6-8(11-10-7)4-2-3-5-9;1-14-5-4(6(16)13-7(14)17)15(3-12-5)2-8(9,10)11;1-10-5-4(2-3-8-5)6(11)9-7(10)12;4-2(5,6)1-12-13(10,11)3(7,8)9/h2*7,9H,3-6,8H2,1-2H3;6H,2-5H2,1H3;3H,2H2,1H3,(H,13,16,17);3H,2H2,1H3,(H,9,11,12);1H2
InChIKeyZNCCNKDJSNRXPW-UHFFFAOYSA-N
MW1634.20 g/mol
LogP6.99
Rot. Bonds19

About 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate

5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 162165698) has the molecular formula C58H64BrF15N18O14S and a molecular weight of 1634.20 g/mol. Its IUPAC name is 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate
PubChem CID162165698
Molecular FormulaC58H64BrF15N18O14S
Molecular Weight1634.20 g/mol
Exact Mass1632.35
IUPAC Name5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESCc1cc(CCCCBr)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC(F)(F)F)n(C)c2=O)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC(F)(F)F)n(C)c2=O)on1.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(F)(F)F.Cn1c2c(c(=O)[nH]c1=O)CC=N2.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/2C16H18F3N5O3.C8H12BrNO.C8H7F3N4O2.C7H7N3O2.C3H2F6O3S/c2*1-10-7-11(27-21-10)5-3-4-6-24-14(25)12-13(22(2)15(24)26)20-9-23(12)8-16(17,18)19;1-7-6-8(11-10-7)4-2-3-5-9;1-14-5-4(6(16)13-7(14)17)15(3-12-5)2-8(9,10)11;1-10-5-4(2-3-8-5)6(11)9-7(10)12;4-2(5,6)1-12-13(10,11)3(7,8)9/h2*7,9H,3-6,8H2,1-2H3;6H,2-5H2,1H3;3H,2H2,1H3,(H,13,16,17);3H,2H2,1H3,(H,9,11,12);1H2
InChIKeyZNCCNKDJSNRXPW-UHFFFAOYSA-N
XLogP6.99
TPSA385.00 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.20
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate with MolForge

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Related Compounds

5-(4-bromobutyl)-3-methyl-1,2-oxazole;bromomethylcyclohexane;bis(7-(cyclohexylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione);7-(cyclohexylmethyl)-3-methylpurine-2,6-dione;1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 159117725
3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2-methylpentyl)purine-2,6-dione
CID 134381879
butane;7-(cyclopentylmethyl)-3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]purine-2,6-dione
CID 145188695
CID 159461254
CID 159461254
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
CID 102157464
5-[formyl(methyl)amino]-N-methyl-N-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-3-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 134381920
2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
CID 118961036
1-chloro-3-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propan-2-one;2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide;1-methyl-3-(2-oxopropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 161040699
3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 154323875
ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
8-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3,7-dimethylpurine-2,6-dione
CID 135102006

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The IUPAC name of 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 162165698) is 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The canonical SMILES for 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate is Cc1cc(CCCCBr)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC(F)(F)F)n(C)c2=O)on1.Cc1cc(CCCCn2c(=O)c3c(ncn3CC(F)(F)F)n(C)c2=O)on1.Cn1c(=O)[nH]c(=O)c2c1ncn2CC(F)(F)F.Cn1c2c(c(=O)[nH]c1=O)CC=N2.O=S(=O)(OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The InChIKey is ZNCCNKDJSNRXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18F3N5O3.C8H12BrNO.C8H7F3N4O2.C7H7N3O2.C3H2F6O3S/c2*1-10-7-11(27-21-10)5-3-4-6-24-14(25)12-13(22(2)15(24)26)20-9-23(12)8-16(17,18)19;1-7-6-8(11-10-7)4-2-3-5-9;1-14-5-4(6(16)13-7(14)17)15(3-12-5)2-8(9,10)11;1-10-5-4(2-3-8-5)6(11)9-7(10)12;4-2(5,6)1-12-13(10,11)3(7,8)9/h2*7,9H,3-6,8H2,1-2H3;6H,2-5H2,1H3;3H,2H2,1H3,(H,13,16,17);3H,2H2,1H3,(H,9,11,12);1H2.
What are the key properties of 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate?
5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 1634.20 g/mol, XLogP of 6.99, 19 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutyl)-3-methyl-1,2-oxazole;bis(3-methyl-1-[4-(3-methyl-1,2-oxazol-5-yl)butyl]-7-(2,2,2-trifluoroethyl)purine-2,6-dione);1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;3-methyl-7-(2,2,2-trifluoroethyl)purine-2,6-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 162165698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).