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

C33H34F5N5O5 — CID 88875428

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate
SMILESCCOC(=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/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/h11-14,17,19H,5-10,15-16H2,1-4H3
InChIKeyIHCLTOFROFSDBG-UHFFFAOYSA-N
MW675.66 g/mol
LogP7.87
Rot. Bonds9

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-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate (PubChem CID 88875428) has the molecular formula C33H34F5N5O5 and a molecular weight of 675.66 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.

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
PubChem CID88875428
Molecular FormulaC33H34F5N5O5
Molecular Weight675.66 g/mol
Exact Mass675.25
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate
SMILESCCOC(=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/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/h11-14,17,19H,5-10,15-16H2,1-4H3
InChIKeyIHCLTOFROFSDBG-UHFFFAOYSA-N
XLogP7.87
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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?
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 (CID 88875428) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)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?
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 is 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?
The InChIKey is IHCLTOFROFSDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F5N5O5/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/h11-14,17,19H,5-10,15-16H2,1-4H3.
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-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate has a molecular weight of 675.66 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 88875428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).