butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide

C66H74Cl5F3N32O9 — CID 158269382

IUPACbutyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide
SMILESCCCCOC(=O)c1ncc2ncn(CC)c2n1.CCN.CCNc1nc(Cl)ncc1N.CCNc1nc(Cl)ncc1[N+](=O)[O-].CCn1cnc2cnc(C(=O)NC(C)c3cnc(Nc4ccc(C(F)(F)F)cc4)cn3)nc21.CCn1cnc2cnc(C(=O)O)nc21.CCn1cnc2cnc(Cl)nc21.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C21H19F3N8O.C12H16N4O2.C8H8N4O2.C7H7ClN4.C6H7ClN4O2.C6H9ClN4.C4HCl2N3O2.C2H7N/c1-3-32-11-28-16-9-27-18(31-19(16)32)20(33)29-12(2)15-8-26-17(10-25-15)30-14-6-4-13(5-7-14)21(22,23)24;1-3-5-6-18-12(17)10-13-7-9-11(15-10)16(4-2)8-14-9;1-2-12-4-10-5-3-9-6(8(13)14)11-7(5)12;1-2-12-4-10-5-3-9-7(8)11-6(5)12;1-2-8-5-4(11(12)13)3-9-6(7)10-5;1-2-9-5-4(8)3-10-6(7)11-5;5-3-2(9(10)11)1-7-4(6)8-3;1-2-3/h4-12H,3H2,1-2H3,(H,26,30)(H,29,33);7-8H,3-6H2,1-2H3;3-4H,2H2,1H3,(H,13,14);3-4H,2H2,1H3;3H,2H2,1H3,(H,8,9,10);3H,2,8H2,1H3,(H,9,10,11);1H;2-3H2,1H3
InChIKeyGIVJQTRRMOBNDN-UHFFFAOYSA-N
MW1693.79 g/mol
LogP12.01
Rot. Bonds20

About butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide

butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide (PubChem CID 158269382) has the molecular formula C66H74Cl5F3N32O9 and a molecular weight of 1693.79 g/mol. Its IUPAC name is butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide.

Molecular Properties

Compound Namebutyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide
PubChem CID158269382
Molecular FormulaC66H74Cl5F3N32O9
Molecular Weight1693.79 g/mol
Exact Mass1690.47
IUPAC Namebutyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide
SMILESCCCCOC(=O)c1ncc2ncn(CC)c2n1.CCN.CCNc1nc(Cl)ncc1N.CCNc1nc(Cl)ncc1[N+](=O)[O-].CCn1cnc2cnc(C(=O)NC(C)c3cnc(Nc4ccc(C(F)(F)F)cc4)cn3)nc21.CCn1cnc2cnc(C(=O)O)nc21.CCn1cnc2cnc(Cl)nc21.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C21H19F3N8O.C12H16N4O2.C8H8N4O2.C7H7ClN4.C6H7ClN4O2.C6H9ClN4.C4HCl2N3O2.C2H7N/c1-3-32-11-28-16-9-27-18(31-19(16)32)20(33)29-12(2)15-8-26-17(10-25-15)30-14-6-4-13(5-7-14)21(22,23)24;1-3-5-6-18-12(17)10-13-7-9-11(15-10)16(4-2)8-14-9;1-2-12-4-10-5-3-9-6(8(13)14)11-7(5)12;1-2-12-4-10-5-3-9-7(8)11-6(5)12;1-2-8-5-4(11(12)13)3-9-6(7)10-5;1-2-9-5-4(8)3-10-6(7)11-5;5-3-2(9(10)11)1-7-4(6)8-3;1-2-3/h4-12H,3H2,1-2H3,(H,26,30)(H,29,33);7-8H,3-6H2,1-2H3;3-4H,2H2,1H3,(H,13,14);3-4H,2H2,1H3;3H,2H2,1H3,(H,8,9,10);3H,2,8H2,1H3,(H,9,10,11);1H;2-3H2,1H3
InChIKeyGIVJQTRRMOBNDN-UHFFFAOYSA-N
XLogP12.01
TPSA544.63 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001693.79
LogP ≤ 512.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide 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

2-[[5-Chloro-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]-1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]ethanone;1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[7-(1,1-difluoroethyl)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone;1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[6-methyl-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone;1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone
CID 157279779
1-[4-(3,5-Dichloro-4-pyridinyl)piperazin-1-yl]-2-[[6-(1,1-difluoroethyl)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone;1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[5-methyl-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone;1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[6-methyl-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone;1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[7-methyl-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone
CID 157725329
3-benzyl-4-chloro-1H-imidazo[4,5-c]pyridin-2-one;3-benzyl-4-chloro-1-prop-2-enylimidazo[4,5-c]pyridin-2-one;tert-butyl 4-(3-but-2-ynyl-4-chloroimidazo[4,5-c]pyridin-2-yl)piperazine-1-carboxylate;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;4-chloro-1-prop-2-enyl-3H-imidazo[4,5-c]pyridin-2-one;2-chloro-4-N-prop-2-enylpyridine-3,4-diamine;3-nitro-N-prop-2-enylpyridin-4-amine;2,2,2-trifluoroacetic acid
CID 157950068
Ethyl 1-ethylimidazole-2-carboxylate;(1-ethyl-4-nitroimidazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone;1-[1-ethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)imidazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea;1-isocyanato-4-(trifluoromethyl)benzene;1-pyridin-2-ylpiperazine
CID 159118572
N-[4-[[7-(benzylamino)-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]amino]cyclohexyl]acetamide;N-[7-(benzylamino)-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl]-2,2,2-trifluoroacetamide;N-benzyl-5-nitro-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;7-N-benzyl-3-propan-2-ylimidazo[4,5-b]pyridine-5,7-diamine;7-chloro-5-iodo-3-propan-2-ylimidazo[4,5-b]pyridine;2-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]imidazo[4,5-b]pyridin-5-yl]amino]propane-1,3-diol
CID 160110693
3-benzyl-4-chloro-1H-imidazo[4,5-c]pyridin-2-one;3-benzyl-4-chloro-1-prop-2-enylimidazo[4,5-c]pyridin-2-one;3-benzyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-one;4-chloro-1-prop-2-enyl-3H-imidazo[4,5-c]pyridin-2-one;2-chloro-4-N-prop-2-enylpyridine-3,4-diamine;3-nitro-N-prop-2-enylpyridin-4-amine;2,2,2-trifluoroacetic acid
CID 160714855
3-benzyl-4-chloro-1H-imidazo[4,5-c]pyridin-2-one;3-benzyl-4-chloro-1-prop-2-enylimidazo[4,5-c]pyridin-2-one;3-benzyl-2,4-dichloroimidazo[4,5-c]pyridine;3-but-2-ynyl-5-methyl-2-piperidin-1-ylimidazo[4,5-c]pyridin-4-one;4-chloro-2-methylidene-1-prop-2-enyl-3H-imidazo[4,5-c]pyridine;2-chloro-4-N-prop-2-enylpyridine-3,4-diamine;3-nitro-N-prop-2-enylpyridin-4-amine;2,2,2-trifluoroacetic acid
CID 161122879
tert-butyl 2-[6-amino-3-[(4-chlorophenyl)methylcarbamoyl]-5-(ethylamino)-2-oxo-1,8-naphthyridin-1-yl]acetate;tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-5-(ethylamino)-6-nitro-2-oxo-1,8-naphthyridin-1-yl]acetate;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1,2-diethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;2-[8-[(4-chlorophenyl)methylcarbamoyl]-1-ethyl-7-oxoimidazo[4,5-f][1,8]naphthyridin-6-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1,2-diethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide;N-[(4-chlorophenyl)methyl]-1-ethyl-6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide
CID 157194134
Tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 157496884
tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]methyl]piperidine-1-carboxylate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]methyl]piperidin-1-yl]-3-oxopropanenitrile;6-fluoro-3-[5-nitro-4-[[(3S)-piperidin-3-yl]methyl]pyrimidin-2-yl]imidazo[1,2-a]pyridine
CID 161246172

Frequently Asked Questions

What is the IUPAC name of butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide?
The IUPAC name of butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide (CID 158269382) is butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide.
What is the SMILES notation for butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide?
The canonical SMILES for butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide is CCCCOC(=O)c1ncc2ncn(CC)c2n1.CCN.CCNc1nc(Cl)ncc1N.CCNc1nc(Cl)ncc1[N+](=O)[O-].CCn1cnc2cnc(C(=O)NC(C)c3cnc(Nc4ccc(C(F)(F)F)cc4)cn3)nc21.CCn1cnc2cnc(C(=O)O)nc21.CCn1cnc2cnc(Cl)nc21.O=[N+]([O-])c1cnc(Cl)nc1Cl.
What is the InChIKey of butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide?
The InChIKey is GIVJQTRRMOBNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8O.C12H16N4O2.C8H8N4O2.C7H7ClN4.C6H7ClN4O2.C6H9ClN4.C4HCl2N3O2.C2H7N/c1-3-32-11-28-16-9-27-18(31-19(16)32)20(33)29-12(2)15-8-26-17(10-25-15)30-14-6-4-13(5-7-14)21(22,23)24;1-3-5-6-18-12(17)10-13-7-9-11(15-10)16(4-2)8-14-9;1-2-12-4-10-5-3-9-6(8(13)14)11-7(5)12;1-2-12-4-10-5-3-9-7(8)11-6(5)12;1-2-8-5-4(11(12)13)3-9-6(7)10-5;1-2-9-5-4(8)3-10-6(7)11-5;5-3-2(9(10)11)1-7-4(6)8-3;1-2-3/h4-12H,3H2,1-2H3,(H,26,30)(H,29,33);7-8H,3-6H2,1-2H3;3-4H,2H2,1H3,(H,13,14);3-4H,2H2,1H3;3H,2H2,1H3,(H,8,9,10);3H,2,8H2,1H3,(H,9,10,11);1H;2-3H2,1H3.
What are the key properties of butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide?
butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide has a molecular weight of 1693.79 g/mol, XLogP of 12.01, 20 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9-ethylpurine-2-carboxylate;2-chloro-N-ethyl-5-nitropyrimidin-4-amine;2-chloro-9-ethylpurine;2-chloro-4-N-ethylpyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine;ethanamine;9-ethylpurine-2-carboxylic acid;9-ethyl-N-[1-[5-[4-(trifluoromethyl)anilino]pyrazin-2-yl]ethyl]purine-2-carboxamide is sourced from PubChem (CID 158269382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).