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

C33H42N6O5 — CID 56596480

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(N(C)Cc3ccco3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H42N6O5/c1-6-42-27(40)21-38-22-34-28-29(37(5)20-26-13-10-18-43-26)35-31(36-30(28)38)39(32(41)44-33(2,3)4)19-23-14-16-25(17-15-23)24-11-8-7-9-12-24/h10,13-18,22,24H,6-9,11-12,19-21H2,1-5H3
InChIKeySIGRGXFOMWMPRE-UHFFFAOYSA-N
MW602.74 g/mol
LogP6.61
Rot. Bonds10

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

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate (PubChem CID 56596480) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
PubChem CID56596480
Molecular FormulaC33H42N6O5
Molecular Weight602.74 g/mol
Exact Mass602.32
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(N(C)Cc3ccco3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H42N6O5/c1-6-42-27(40)21-38-22-34-28-29(37(5)20-26-13-10-18-43-26)35-31(36-30(28)38)39(32(41)44-33(2,3)4)19-23-14-16-25(17-15-23)24-11-8-7-9-12-24/h10,13-18,22,24H,6-9,11-12,19-21H2,1-5H3
InChIKeySIGRGXFOMWMPRE-UHFFFAOYSA-N
XLogP6.61
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate (CID 56596480) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(N(C)Cc3ccco3)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-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?
The InChIKey is SIGRGXFOMWMPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-6-42-27(40)21-38-22-34-28-29(37(5)20-26-13-10-18-43-26)35-31(36-30(28)38)39(32(41)44-33(2,3)4)19-23-14-16-25(17-15-23)24-11-8-7-9-12-24/h10,13-18,22,24H,6-9,11-12,19-21H2,1-5H3.
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate has a molecular weight of 602.74 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate is sourced from PubChem (CID 56596480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).