ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate

C114H152N24O17 — CID 159525000

IUPACethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate
SMILESC=CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)OCC.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(NCc3ccco3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C32H40N6O5.C30H40N6O4.C27H38N6O4.C25H34N6O4/c1-5-41-26(39)20-37-21-34-27-28(33-18-25-12-9-17-42-25)35-30(36-29(27)37)38(31(40)43-32(2,3)4)19-22-13-15-24(16-14-22)23-10-7-6-8-11-23;1-6-17-31-26-25-27(35(20-32-25)19-24(37)39-7-2)34-28(33-26)36(29(38)40-30(3,4)5)18-21-13-15-23(16-14-21)22-11-9-8-10-12-22;1-7-9-13-16-33(26(35)37-27(3,4)5)25-29-23(31(6)17-20-14-11-10-12-15-20)22-24(30-25)32(19-28-22)18-21(34)36-8-2;1-6-8-12-15-31(24(33)35-25(3,4)5)23-28-21(27-18-13-10-9-11-14-18)20-22(29-23)30(17-26-20)16-19(32)34-7-2/h9,12-17,21,23H,5-8,10-11,18-20H2,1-4H3,(H,33,35,36);6,13-16,20,22H,1,7-12,17-19H2,2-5H3,(H,31,33,34);10-12,14-15,19H,7-9,13,16-18H2,1-6H3;9-11,13-14,17H,6-8,12,15-16H2,1-5H3,(H,27,28,29)
InChIKeyMCGVSOVCINKXGD-UHFFFAOYSA-N
MW2130.62 g/mol
LogP22.58
Rot. Bonds41

About ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate

ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate (PubChem CID 159525000) has the molecular formula C114H152N24O17 and a molecular weight of 2130.62 g/mol. Its IUPAC name is ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate
PubChem CID159525000
Molecular FormulaC114H152N24O17
Molecular Weight2130.62 g/mol
Exact Mass2129.18
IUPAC Nameethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate
SMILESC=CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)OCC.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(NCc3ccco3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C32H40N6O5.C30H40N6O4.C27H38N6O4.C25H34N6O4/c1-5-41-26(39)20-37-21-34-27-28(33-18-25-12-9-17-42-25)35-30(36-29(27)37)38(31(40)43-32(2,3)4)19-22-13-15-24(16-14-22)23-10-7-6-8-11-23;1-6-17-31-26-25-27(35(20-32-25)19-24(37)39-7-2)34-28(33-26)36(29(38)40-30(3,4)5)18-21-13-15-23(16-14-21)22-11-9-8-10-12-22;1-7-9-13-16-33(26(35)37-27(3,4)5)25-29-23(31(6)17-20-14-11-10-12-15-20)22-24(30-25)32(19-28-22)18-21(34)36-8-2;1-6-8-12-15-31(24(33)35-25(3,4)5)23-28-21(27-18-13-10-9-11-14-18)20-22(29-23)30(17-26-20)16-19(32)34-7-2/h9,12-17,21,23H,5-8,10-11,18-20H2,1-4H3,(H,33,35,36);6,13-16,20,22H,1,7-12,17-19H2,2-5H3,(H,31,33,34);10-12,14-15,19H,7-9,13,16-18H2,1-6H3;9-11,13-14,17H,6-8,12,15-16H2,1-5H3,(H,27,28,29)
InChIKeyMCGVSOVCINKXGD-UHFFFAOYSA-N
XLogP22.58
TPSA450.23 Ų
H-Bond Donors3
H-Bond Acceptors37
Rotatable Bonds41
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002130.62
LogP ≤ 522.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate with MolForge

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Related Compounds

Ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
CID 71770075
ethyl 4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-fluorophenyl)-3-(furan-2-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[5-(4-fluorophenyl)-3-(furan-3-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(4-fluorophenyl)-3-[3-(trifluoromethoxy)propyl]imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 158403835
N-(furan-2-ylmethyl)-5H-cyclopenta[d]pyrimidin-4-amine;N-(furan-2-ylmethyl)-9-methylpurin-6-amine;6-N-(furan-2-ylmethyl)-2-N-methyl-7H-purine-2,6-diamine;N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-7H-purin-6-amine;N-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 159984627
N-(furan-2-ylmethyl)-2-phenyl-7H-purin-6-amine;3-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-3-ylethyl)-7H-purin-6-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 162055386
4-[6-amino-2-(furan-3-yl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(2-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-pyridin-4-ylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 163916824
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid
CID 56595844
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid
CID 56596384
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
CID 56596480
N-(furan-2-ylmethyl)-9-methyl-6-(2-oxospiro[indole-3,4'-piperidine]-1-yl)purine-8-carboxamide
CID 66802860
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
CID 70651953
1-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-[[2-[4-[2-[1-methyl-4-[2-[[2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]amino]propanoyl]piperazin-2-yl]pyrrolidin-1-yl]phenyl]imidazo[1,2-a]pyrazin-3-yl]amino]propan-1-one
CID 123139465
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
CID 123652826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate (CID 159525000) is ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate is C=CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)OCC.CCCCCN(C(=O)OC(C)(C)C)c1nc(N(C)Cc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(Nc2ccccc2)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(NCc3ccco3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate?
The InChIKey is MCGVSOVCINKXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5.C30H40N6O4.C27H38N6O4.C25H34N6O4/c1-5-41-26(39)20-37-21-34-27-28(33-18-25-12-9-17-42-25)35-30(36-29(27)37)38(31(40)43-32(2,3)4)19-22-13-15-24(16-14-22)23-10-7-6-8-11-23;1-6-17-31-26-25-27(35(20-32-25)19-24(37)39-7-2)34-28(33-26)36(29(38)40-30(3,4)5)18-21-13-15-23(16-14-21)22-11-9-8-10-12-22;1-7-9-13-16-33(26(35)37-27(3,4)5)25-29-23(31(6)17-20-14-11-10-12-15-20)22-24(30-25)32(19-28-22)18-21(34)36-8-2;1-6-8-12-15-31(24(33)35-25(3,4)5)23-28-21(27-18-13-10-9-11-14-18)20-22(29-23)30(17-26-20)16-19(32)34-7-2/h9,12-17,21,23H,5-8,10-11,18-20H2,1-4H3,(H,33,35,36);6,13-16,20,22H,1,7-12,17-19H2,2-5H3,(H,31,33,34);10-12,14-15,19H,7-9,13,16-18H2,1-6H3;9-11,13-14,17H,6-8,12,15-16H2,1-5H3,(H,27,28,29).
What are the key properties of ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate?
ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate has a molecular weight of 2130.62 g/mol, XLogP of 22.58, 41 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate is sourced from PubChem (CID 159525000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).