ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate

C33H39N5O5 — CID 70651941

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H39N5O5/c1-5-41-27(39)21-37-22-34-28-29(37)35-31(36-30(28)42-26-14-10-7-11-15-26)38(32(40)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24/h7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,1-4H3
InChIKeyUBYQOFIREMQZQQ-UHFFFAOYSA-N
MW585.71 g/mol
LogP7.17
Rot. Bonds9

About ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate (PubChem CID 70651941) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate
PubChem CID70651941
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H39N5O5/c1-5-41-27(39)21-37-22-34-28-29(37)35-31(36-30(28)42-26-14-10-7-11-15-26)38(32(40)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24/h7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,1-4H3
InChIKeyUBYQOFIREMQZQQ-UHFFFAOYSA-N
XLogP7.17
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-phenoxypurin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate (CID 70651941) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Oc3ccccc3)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-phenoxypurin-9-yl]acetate?
The InChIKey is UBYQOFIREMQZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-5-41-27(39)21-37-22-34-28-29(37)35-31(36-30(28)42-26-14-10-7-11-15-26)38(32(40)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24/h7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,1-4H3.
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate has a molecular weight of 585.71 g/mol, XLogP of 7.17, 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-phenoxypurin-9-yl]acetate is sourced from PubChem (CID 70651941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).