ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate

C104H139N29O19 — CID 157466802

IUPACethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(C)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H32N6O4.C26H34N6O3.C20H28N6O4.C18H26N6O5.C14H19N5O3/c1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18;1-3-5-15-27-23-22-24(32(17-28-22)16-21(33)35-4-2)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18-9-7-6-8-10-18;1-2-30-15(27)12-26-13-21-16-17(25-8-10-29-11-9-25)22-20(23-18(16)26)24-19(28)14-6-4-3-5-7-14;1-5-28-12(25)10-24-11-19-13-14(23-6-8-27-9-7-23)20-16(21-15(13)24)22-17(26)29-18(2,3)4;1-3-22-11(20)8-19-9-15-12-13(16-10(2)17-14(12)19)18-4-6-21-7-5-18/h8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34);11-14,17-18H,3-10,15-16H2,1-2H3,(H2,27,29,30,31,34);13-14H,2-12H2,1H3,(H,22,23,24,28);11H,5-10H2,1-4H3,(H,20,21,22,26);9H,3-8H2,1-2H3
InChIKeyBUOPCSZKTIDETP-UHFFFAOYSA-N
MW2099.44 g/mol
LogP12.28
Rot. Bonds32

About ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate

ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate (PubChem CID 157466802) has the molecular formula C104H139N29O19 and a molecular weight of 2099.44 g/mol. Its IUPAC name is ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate
PubChem CID157466802
Molecular FormulaC104H139N29O19
Molecular Weight2099.44 g/mol
Exact Mass2098.08
IUPAC Nameethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(C)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H32N6O4.C26H34N6O3.C20H28N6O4.C18H26N6O5.C14H19N5O3/c1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18;1-3-5-15-27-23-22-24(32(17-28-22)16-21(33)35-4-2)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18-9-7-6-8-10-18;1-2-30-15(27)12-26-13-21-16-17(25-8-10-29-11-9-25)22-20(23-18(16)26)24-19(28)14-6-4-3-5-7-14;1-5-28-12(25)10-24-11-19-13-14(23-6-8-27-9-7-23)20-16(21-15(13)24)22-17(26)29-18(2,3)4;1-3-22-11(20)8-19-9-15-12-13(16-10(2)17-14(12)19)18-4-6-21-7-5-18/h8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34);11-14,17-18H,3-10,15-16H2,1-2H3,(H2,27,29,30,31,34);13-14H,2-12H2,1H3,(H,22,23,24,28);11H,5-10H2,1-4H3,(H,20,21,22,26);9H,3-8H2,1-2H3
InChIKeyBUOPCSZKTIDETP-UHFFFAOYSA-N
XLogP12.28
TPSA537.04 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds32
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002099.44
LogP ≤ 512.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate with MolForge

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Related Compounds

CID 53321166
CID 53321166
Ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 70652493
Ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate
CID 157125821
Ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
CID 157135332
2-[6-[Benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
CID 157151292
2-[6-Anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
CID 157196134
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate
CID 157232836
N-[1-[6-(aminomethyl)-4-tritylmorpholin-2-yl]-5-methyl-2-oxopyrimidin-4-yl]acetamide;1-[6-(aminomethyl)-4-tritylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione;N-[9-[6-(aminomethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 157289473
tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate
CID 157293616
[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-4-methylpentanoate
CID 157295717
[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate
CID 157295718
[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate
CID 157295719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate (CID 157466802) is ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate is CCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(C)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate?
The InChIKey is BUOPCSZKTIDETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4.C26H34N6O3.C20H28N6O4.C18H26N6O5.C14H19N5O3/c1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18;1-3-5-15-27-23-22-24(32(17-28-22)16-21(33)35-4-2)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18-9-7-6-8-10-18;1-2-30-15(27)12-26-13-21-16-17(25-8-10-29-11-9-25)22-20(23-18(16)26)24-19(28)14-6-4-3-5-7-14;1-5-28-12(25)10-24-11-19-13-14(23-6-8-27-9-7-23)20-16(21-15(13)24)22-17(26)29-18(2,3)4;1-3-22-11(20)8-19-9-15-12-13(16-10(2)17-14(12)19)18-4-6-21-7-5-18/h8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34);11-14,17-18H,3-10,15-16H2,1-2H3,(H2,27,29,30,31,34);13-14H,2-12H2,1H3,(H,22,23,24,28);11H,5-10H2,1-4H3,(H,20,21,22,26);9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate?
ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate has a molecular weight of 2099.44 g/mol, XLogP of 12.28, 32 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-morpholin-4-ylpurin-9-yl]acetate is sourced from PubChem (CID 157466802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).