2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate

C70H84Cl2N20O11 — CID 159996886

IUPAC2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate
SMILESCCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(C)nc21
InChIInChI=1S/C24H30N6O3.C22H24ClN5O3.C14H19N5O3.C10H11ClN4O2/c1-2-3-13-25-21-20-22(30(15-26-20)14-19(31)32)28-24(27-21)29-23(33)18-11-9-17(10-12-18)16-7-5-4-6-8-16;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14;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;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15/h9-12,15-16H,2-8,13-14H2,1H3,(H,31,32)(H2,25,27,28,29,33);8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30);9H,3-8H2,1-2H3;5H,3-4H2,1-2H3
InChIKeyOHQMSABVVLJCFD-UHFFFAOYSA-N
MW1452.48 g/mol
LogP10.65
Rot. Bonds22

About 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate

2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate (PubChem CID 159996886) has the molecular formula C70H84Cl2N20O11 and a molecular weight of 1452.48 g/mol. Its IUPAC name is 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate.

Molecular Properties

Compound Name2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate
PubChem CID159996886
Molecular FormulaC70H84Cl2N20O11
Molecular Weight1452.48 g/mol
Exact Mass1450.60
IUPAC Name2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate
SMILESCCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(C)nc21
InChIInChI=1S/C24H30N6O3.C22H24ClN5O3.C14H19N5O3.C10H11ClN4O2/c1-2-3-13-25-21-20-22(30(15-26-20)14-19(31)32)28-24(27-21)29-23(33)18-11-9-17(10-12-18)16-7-5-4-6-8-16;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14;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;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15/h9-12,15-16H,2-8,13-14H2,1H3,(H,31,32)(H2,25,27,28,29,33);8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30);9H,3-8H2,1-2H3;5H,3-4H2,1-2H3
InChIKeyOHQMSABVVLJCFD-UHFFFAOYSA-N
XLogP10.65
TPSA373.30 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.48
LogP ≤ 510.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate with MolForge

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Related Compounds

Ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 87277754
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
CID 157242719
CID 157242719
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
Methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate
CID 157344172
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate?
The IUPAC name of 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate (CID 159996886) is 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate.
What is the SMILES notation for 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate?
The canonical SMILES for 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate is CCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(C)nc21.
What is the InChIKey of 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate?
The InChIKey is OHQMSABVVLJCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3.C22H24ClN5O3.C14H19N5O3.C10H11ClN4O2/c1-2-3-13-25-21-20-22(30(15-26-20)14-19(31)32)28-24(27-21)29-23(33)18-11-9-17(10-12-18)16-7-5-4-6-8-16;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14;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;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15/h9-12,15-16H,2-8,13-14H2,1H3,(H,31,32)(H2,25,27,28,29,33);8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30);9H,3-8H2,1-2H3;5H,3-4H2,1-2H3.
What are the key properties of 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate?
2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate has a molecular weight of 1452.48 g/mol, XLogP of 10.65, 22 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetic acid;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate is sourced from PubChem (CID 159996886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).