ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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

C91H119FN18O12 — CID 162252345

IUPACethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(NCc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(NC3CCCC3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H39FN6O4.C32H44N6O4.C26H36N6O4/c1-5-43-27(41)20-39-21-35-28-29(36-26-17-15-25(34)16-18-26)37-31(38-30(28)39)40(32(42)44-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23;1-5-41-26(39)20-37-21-33-27-28(34-25-13-9-10-14-25)35-30(36-29(27)37)38(31(40)42-32(2,3)4)19-22-15-17-24(18-16-22)23-11-7-6-8-12-23;1-6-8-12-15-32(25(34)36-26(3,4)5)24-29-22(27-16-19-13-10-9-11-14-19)21-23(30-24)31(18-28-21)17-20(33)35-7-2/h11-18,21,23H,5-10,19-20H2,1-4H3,(H,36,37,38);15-18,21,23,25H,5-14,19-20H2,1-4H3,(H,34,35,36);9-11,13-14,18H,6-8,12,15-17H2,1-5H3,(H,27,29,30)
InChIKeyZYDLUGBHDJFFEH-UHFFFAOYSA-N
MW1676.06 g/mol
LogP18.93
Rot. Bonds29

About ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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

ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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 (PubChem CID 162252345) has the molecular formula C91H119FN18O12 and a molecular weight of 1676.06 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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.

Molecular Properties

Compound Nameethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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
PubChem CID162252345
Molecular FormulaC91H119FN18O12
Molecular Weight1676.06 g/mol
Exact Mass1674.92
IUPAC Nameethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(NCc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(NC3CCCC3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H39FN6O4.C32H44N6O4.C26H36N6O4/c1-5-43-27(41)20-39-21-35-28-29(36-26-17-15-25(34)16-18-26)37-31(38-30(28)39)40(32(42)44-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23;1-5-41-26(39)20-37-21-33-27-28(34-25-13-9-10-14-25)35-30(36-29(27)37)38(31(40)42-32(2,3)4)19-22-15-17-24(18-16-22)23-11-7-6-8-12-23;1-6-8-12-15-32(25(34)36-26(3,4)5)24-29-22(27-16-19-13-10-9-11-14-19)21-23(30-24)31(18-28-21)17-20(33)35-7-2/h11-18,21,23H,5-10,19-20H2,1-4H3,(H,36,37,38);15-18,21,23,25H,5-14,19-20H2,1-4H3,(H,34,35,36);9-11,13-14,18H,6-8,12,15-17H2,1-5H3,(H,27,29,30)
InChIKeyZYDLUGBHDJFFEH-UHFFFAOYSA-N
XLogP18.93
TPSA334.41 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001676.06
LogP ≤ 518.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

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-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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 with MolForge

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Related Compounds

Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate
CID 71770206
N-[[(5S)-3-[3-fluoro-4-[4-[[6-(methylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11648829
N-[[(5S)-3-[4-[4-[(6-aminopurin-9-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404076
N-[[(5S)-3-[4-[4-[[6-(dimethylamino)purin-9-yl]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23404078
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
CID 56595843
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetate
CID 56595944
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
CID 123738268
tert-butyl (1S,4S)-5-[[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 132077149
tert-butyl (1S,4S)-5-[[4-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 138700897
tert-butyl N-methyl-N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;tert-butyl N-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamate;7-methyl-9-[[4-(methylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;2,2,2-trifluoroacetaldehyde
CID 160977766
Tert-butyl 2-[5-(3,5-difluorophenyl)-1-[1-(4-methylphenyl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate
CID 178053351
Tert-butyl 2-[5-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]-5,6-difluorobenzimidazole-1-carboxylate
CID 178053460

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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?
The IUPAC name of ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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 162252345) is ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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.
What is the SMILES notation for ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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?
The canonical SMILES for ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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 is CCCCCN(C(=O)OC(C)(C)C)c1nc(NCc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(NC3CCCC3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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?
The InChIKey is ZYDLUGBHDJFFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O4.C32H44N6O4.C26H36N6O4/c1-5-43-27(41)20-39-21-35-28-29(36-26-17-15-25(34)16-18-26)37-31(38-30(28)39)40(32(42)44-33(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23;1-5-41-26(39)20-37-21-33-27-28(34-25-13-9-10-14-25)35-30(36-29(27)37)38(31(40)42-32(2,3)4)19-22-15-17-24(18-16-22)23-11-7-6-8-12-23;1-6-8-12-15-32(25(34)36-26(3,4)5)24-29-22(27-16-19-13-10-9-11-14-19)21-23(30-24)31(18-28-21)17-20(33)35-7-2/h11-18,21,23H,5-10,19-20H2,1-4H3,(H,36,37,38);15-18,21,23,25H,5-14,19-20H2,1-4H3,(H,34,35,36);9-11,13-14,18H,6-8,12,15-17H2,1-5H3,(H,27,29,30).
What are the key properties of ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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?
ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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 has a molecular weight of 1676.06 g/mol, XLogP of 18.93, 29 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]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 is sourced from PubChem (CID 162252345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).