2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine

C111H172BrClN28O17 — CID 167654870

IUPAC2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine
SMILESC.COCCOc1ccc(N2CCNCC2)cc1.Nc1nc(Cl)cc2nc(-c3ncco3)nn12.[2H]C([2H])(O)C([2H])([2H])Br.[2H]C([2H])(O)C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1.[2H]C([2H])(O)C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1.[2H]C([2H])([2H])N.[2H]C([2H])([2H])N(CCN1CCN(c2ccc(OCCOC)cc2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1.[2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1.[2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1
InChIInChI=1S/C24H31N9O3.2C16H27N3O2.2C15H24N2O3.C13H20N2O2.C8H5ClN6O.C2H5BrO.CH5N.CH4/c1-30(20-17-21-27-22(23-26-7-14-36-23)29-33(21)24(25)28-20)8-9-31-10-12-32(13-11-31)18-3-5-19(6-4-18)35-16-15-34-2;2*1-17-7-8-18-9-11-19(12-10-18)15-3-5-16(6-4-15)21-14-13-20-2;2*1-19-12-13-20-15-4-2-14(3-5-15)17-8-6-16(7-9-17)10-11-18;1-16-10-11-17-13-4-2-12(3-5-13)15-8-6-14-7-9-15;9-4-3-5-13-6(7-11-1-2-16-7)14-15(5)8(10)12-4;3-1-2-4;1-2;/h3-7,14,17H,8-13,15-16H2,1-2H3,(H2,25,28);2*3-6,17H,7-14H2,1-2H3;2*2-5,18H,6-13H2,1H3;2-5,14H,6-11H2,1H3;1-3H,(H2,10,12);4H,1-2H2;2H2,1H3;1H4/i1D3;2*1D3,7D2,8D2;2*10D2,11D2;;;1D2,2D2;1D3;
InChIKeyRCMJQRSRWZWTJL-YWHUDYSESA-N
MW2318.33 g/mol
LogP8.12
Rot. Bonds50

About 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine

2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine (PubChem CID 167654870) has the molecular formula C111H172BrClN28O17 and a molecular weight of 2318.33 g/mol. Its IUPAC name is 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine.

Molecular Properties

Compound Name2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine
PubChem CID167654870
Molecular FormulaC111H172BrClN28O17
Molecular Weight2318.33 g/mol
Exact Mass2315.43
IUPAC Name2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine
SMILESC.COCCOc1ccc(N2CCNCC2)cc1.Nc1nc(Cl)cc2nc(-c3ncco3)nn12.[2H]C([2H])(O)C([2H])([2H])Br.[2H]C([2H])(O)C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1.[2H]C([2H])(O)C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1.[2H]C([2H])([2H])N.[2H]C([2H])([2H])N(CCN1CCN(c2ccc(OCCOC)cc2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1.[2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1.[2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1
InChIInChI=1S/C24H31N9O3.2C16H27N3O2.2C15H24N2O3.C13H20N2O2.C8H5ClN6O.C2H5BrO.CH5N.CH4/c1-30(20-17-21-27-22(23-26-7-14-36-23)29-33(21)24(25)28-20)8-9-31-10-12-32(13-11-31)18-3-5-19(6-4-18)35-16-15-34-2;2*1-17-7-8-18-9-11-19(12-10-18)15-3-5-16(6-4-15)21-14-13-20-2;2*1-19-12-13-20-15-4-2-14(3-5-15)17-8-6-16(7-9-17)10-11-18;1-16-10-11-17-13-4-2-12(3-5-13)15-8-6-14-7-9-15;9-4-3-5-13-6(7-11-1-2-16-7)14-15(5)8(10)12-4;3-1-2-4;1-2;/h3-7,14,17H,8-13,15-16H2,1-2H3,(H2,25,28);2*3-6,17H,7-14H2,1-2H3;2*2-5,18H,6-13H2,1H3;2-5,14H,6-11H2,1H3;1-3H,(H2,10,12);4H,1-2H2;2H2,1H3;1H4/i1D3;2*1D3,7D2,8D2;2*10D2,11D2;;;1D2,2D2;1D3;
InChIKeyRCMJQRSRWZWTJL-YWHUDYSESA-N
XLogP8.12
TPSA462.70 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds50
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002318.33
LogP ≤ 58.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine?
The IUPAC name of 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine (CID 167654870) is 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine.
What is the SMILES notation for 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine?
The canonical SMILES for 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine is C.COCCOc1ccc(N2CCNCC2)cc1.Nc1nc(Cl)cc2nc(-c3ncco3)nn12.[2H]C([2H])(O)C([2H])([2H])Br.[2H]C([2H])(O)C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1.[2H]C([2H])(O)C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1.[2H]C([2H])([2H])N.[2H]C([2H])([2H])N(CCN1CCN(c2ccc(OCCOC)cc2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1.[2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1.[2H]C([2H])([2H])NC([2H])([2H])C([2H])([2H])N1CCN(c2ccc(OCCOC)cc2)CC1.
What is the InChIKey of 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine?
The InChIKey is RCMJQRSRWZWTJL-YWHUDYSESA-N. The full InChI is InChI=1S/C24H31N9O3.2C16H27N3O2.2C15H24N2O3.C13H20N2O2.C8H5ClN6O.C2H5BrO.CH5N.CH4/c1-30(20-17-21-27-22(23-26-7-14-36-23)29-33(21)24(25)28-20)8-9-31-10-12-32(13-11-31)18-3-5-19(6-4-18)35-16-15-34-2;2*1-17-7-8-18-9-11-19(12-10-18)15-3-5-16(6-4-15)21-14-13-20-2;2*1-19-12-13-20-15-4-2-14(3-5-15)17-8-6-16(7-9-17)10-11-18;1-16-10-11-17-13-4-2-12(3-5-13)15-8-6-14-7-9-15;9-4-3-5-13-6(7-11-1-2-16-7)14-15(5)8(10)12-4;3-1-2-4;1-2;/h3-7,14,17H,8-13,15-16H2,1-2H3,(H2,25,28);2*3-6,17H,7-14H2,1-2H3;2*2-5,18H,6-13H2,1H3;2-5,14H,6-11H2,1H3;1-3H,(H2,10,12);4H,1-2H2;2H2,1H3;1H4/i1D3;2*1D3,7D2,8D2;2*10D2,11D2;;;1D2,2D2;1D3;.
What are the key properties of 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine?
2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine has a molecular weight of 2318.33 g/mol, XLogP of 8.12, 50 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,2,2-tetradeuterioethanol;7-chloro-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-[4-(2-methoxyethoxy)phenyl]piperazine;7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-(1,3-oxazol-2-yl)-7-N-(trideuteriomethyl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanol);bis(1,1,2,2-tetradeuterio-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N-(trideuteriomethyl)ethanamine);trideuteriomethanamine is sourced from PubChem (CID 167654870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).