N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole

C39H53N15O5S — CID 159438353

IUPACN-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
SMILESCNCC(=O)NC1CCC(N)CC1.COCC(=O)NC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.CS(=O)(=O)c1nccc(-n2nnc3ccccc32)n1.[H][2H]
InChIInChI=1S/C19H23N7O2.C11H9N5O2S.C9H19N3O.H2/c1-28-12-18(27)21-13-6-8-14(9-7-13)22-19-20-11-10-17(23-19)26-16-5-3-2-4-15(16)24-25-26;1-19(17,18)11-12-7-6-10(13-11)16-9-5-3-2-4-8(9)14-15-16;1-11-6-9(13)12-8-4-2-7(10)3-5-8;/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,21,27)(H,20,22,23);2-7H,1H3;7-8,11H,2-6,10H2,1H3,(H,12,13);1H/i;;;1+1
InChIKeyLRVYWJZJROSPAV-SGNQUONSSA-N
MW845.03 g/mol
LogP2.15
Rot. Bonds11

About N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole

N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole (PubChem CID 159438353) has the molecular formula C39H53N15O5S and a molecular weight of 845.03 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
PubChem CID159438353
Molecular FormulaC39H53N15O5S
Molecular Weight845.03 g/mol
Exact Mass844.41
IUPAC NameN-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
SMILESCNCC(=O)NC1CCC(N)CC1.COCC(=O)NC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.CS(=O)(=O)c1nccc(-n2nnc3ccccc32)n1.[H][2H]
InChIInChI=1S/C19H23N7O2.C11H9N5O2S.C9H19N3O.H2/c1-28-12-18(27)21-13-6-8-14(9-7-13)22-19-20-11-10-17(23-19)26-16-5-3-2-4-15(16)24-25-26;1-19(17,18)11-12-7-6-10(13-11)16-9-5-3-2-4-8(9)14-15-16;1-11-6-9(13)12-8-4-2-7(10)3-5-8;/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,21,27)(H,20,22,23);2-7H,1H3;7-8,11H,2-6,10H2,1H3,(H,12,13);1H/i;;;1+1
InChIKeyLRVYWJZJROSPAV-SGNQUONSSA-N
XLogP2.15
TPSA264.63 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.03
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole 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

N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid
CID 24823664
2-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 68925962
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
CID 24823662
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide
CID 59718952
1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]benzotriazole
CID 59718933
4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
CID 59718950
4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine
CID 66696899
4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione
CID 66696890
ethyl 4-[[4-[4-(2-methylsulfonylethoxy)benzotriazol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 58542173
(1S)-2-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 68872202
4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 146244080
4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine
CID 89276651

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?
The IUPAC name of N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole (CID 159438353) is N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?
The canonical SMILES for N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole is CNCC(=O)NC1CCC(N)CC1.COCC(=O)NC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.CS(=O)(=O)c1nccc(-n2nnc3ccccc32)n1.[H][2H].
What is the InChIKey of N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?
The InChIKey is LRVYWJZJROSPAV-SGNQUONSSA-N. The full InChI is InChI=1S/C19H23N7O2.C11H9N5O2S.C9H19N3O.H2/c1-28-12-18(27)21-13-6-8-14(9-7-13)22-19-20-11-10-17(23-19)26-16-5-3-2-4-15(16)24-25-26;1-19(17,18)11-12-7-6-10(13-11)16-9-5-3-2-4-8(9)14-15-16;1-11-6-9(13)12-8-4-2-7(10)3-5-8;/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,21,27)(H,20,22,23);2-7H,1H3;7-8,11H,2-6,10H2,1H3,(H,12,13);1H/i;;;1+1.
What are the key properties of N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole?
N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole has a molecular weight of 845.03 g/mol, XLogP of 2.15, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole is sourced from PubChem (CID 159438353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).