ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate

C86H112F5N17O13 — CID 157244453

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)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(NCC(C)C)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H34F5N5O5.C30H40N6O4.C23H38N6O4/c1-5-46-21(44)16-42-17-39-27-29(42)40-31(41-30(27)47-28-25(37)23(35)22(34)24(36)26(28)38)43(32(45)48-33(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;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;1-8-10-11-12-29(22(31)33-23(5,6)7)21-26-19(24-13-16(3)4)18-20(27-21)28(15-25-18)14-17(30)32-9-2/h11-14,17,19H,5-10,15-16H2,1-4H3;6,13-16,20,22H,1,7-12,17-19H2,2-5H3,(H,31,33,34);15-16H,8-14H2,1-7H3,(H,24,26,27)
InChIKeyAVOYOAVUPIPZER-UHFFFAOYSA-N
MW1686.94 g/mol
LogP18.23
Rot. Bonds30

About ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate (PubChem CID 157244453) has the molecular formula C86H112F5N17O13 and a molecular weight of 1686.94 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
PubChem CID157244453
Molecular FormulaC86H112F5N17O13
Molecular Weight1686.94 g/mol
Exact Mass1685.85
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)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(NCC(C)C)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H34F5N5O5.C30H40N6O4.C23H38N6O4/c1-5-46-21(44)16-42-17-39-27-29(42)40-31(41-30(27)47-28-25(37)23(35)22(34)24(36)26(28)38)43(32(45)48-33(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;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;1-8-10-11-12-29(22(31)33-23(5,6)7)21-26-19(24-13-16(3)4)18-20(27-21)28(15-25-18)14-17(30)32-9-2/h11-14,17,19H,5-10,15-16H2,1-4H3;6,13-16,20,22H,1,7-12,17-19H2,2-5H3,(H,31,33,34);15-16H,8-14H2,1-7H3,(H,24,26,27)
InChIKeyAVOYOAVUPIPZER-UHFFFAOYSA-N
XLogP18.23
TPSA331.61 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.94
LogP ≤ 518.23
H-Bond Donors ≤ 52
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate with MolForge

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Related Compounds

2-(2-(4-cyclohexylbenzylamino)-6-phenoxy-9H-purin-9-yl)acetic acid
CID 53317809
2-(2-((4-cyclohexylbenzyl)amino)-6-(4-fluorophenoxy)-9H-purin-9-yl)acetic acid
CID 53322972
2-(2-((4-cyclohexylbenzyl)amino)-6-(perfluorophenoxy)-9H-purin-9-yl)acetic acid
CID 53316472
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
CID 56595947
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid
CID 56595989
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetate
CID 70651937
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate
CID 88875428
[(2R,3S,4S,5S)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-4,5-difluoro-3-methyloxolan-3-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 118594433
2-[2-[(4-Cyclohexylphenyl)methyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
CID 123870650
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate
CID 123979925
[4-(acetamidomethyl)benzoyl] 4-(acetamidomethyl)benzoate;6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine;N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide;N-benzyl-2,2,2-trifluoroacetamide;carbon dioxide;deuterioethyne;oxolane
CID 176518258
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate
CID 70651941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate (CID 157244453) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)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(NCC(C)C)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?
The InChIKey is AVOYOAVUPIPZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F5N5O5.C30H40N6O4.C23H38N6O4/c1-5-46-21(44)16-42-17-39-27-29(42)40-31(41-30(27)47-28-25(37)23(35)22(34)24(36)26(28)38)43(32(45)48-33(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;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;1-8-10-11-12-29(22(31)33-23(5,6)7)21-26-19(24-13-16(3)4)18-20(27-21)28(15-25-18)14-17(30)32-9-2/h11-14,17,19H,5-10,15-16H2,1-4H3;6,13-16,20,22H,1,7-12,17-19H2,2-5H3,(H,31,33,34);15-16H,8-14H2,1-7H3,(H,24,26,27).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate has a molecular weight of 1686.94 g/mol, XLogP of 18.23, 30 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate is sourced from PubChem (CID 157244453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).