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

C32H40N6O5 — CID 70651953

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccco3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C32H40N6O5/c1-5-41-26(39)20-37-21-34-27-28(33-18-25-12-9-17-42-25)35-30(36-29(27)37)38(31(40)43-32(2,3)4)19-22-13-15-24(16-14-22)23-10-7-6-8-11-23/h9,12-17,21,23H,5-8,10-11,18-20H2,1-4H3,(H,33,35,36)
InChIKeyCHXVEYCMSHSMEH-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.58
Rot. Bonds10

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

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate (PubChem CID 70651953) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
PubChem CID70651953
Molecular FormulaC32H40N6O5
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccco3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C32H40N6O5/c1-5-41-26(39)20-37-21-34-27-28(33-18-25-12-9-17-42-25)35-30(36-29(27)37)38(31(40)43-32(2,3)4)19-22-13-15-24(16-14-22)23-10-7-6-8-11-23/h9,12-17,21,23H,5-8,10-11,18-20H2,1-4H3,(H,33,35,36)
InChIKeyCHXVEYCMSHSMEH-UHFFFAOYSA-N
XLogP6.58
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.58
H-Bond Donors ≤ 51
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-ylmethylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate (CID 70651953) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)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-ylmethylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NCc3ccco3)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-ylmethylamino)purin-9-yl]acetate?
The InChIKey is CHXVEYCMSHSMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-5-41-26(39)20-37-21-34-27-28(33-18-25-12-9-17-42-25)35-30(36-29(27)37)38(31(40)43-32(2,3)4)19-22-13-15-24(16-14-22)23-10-7-6-8-11-23/h9,12-17,21,23H,5-8,10-11,18-20H2,1-4H3,(H,33,35,36).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate has a molecular weight of 588.71 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 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-ylmethylamino)purin-9-yl]acetate is sourced from PubChem (CID 70651953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).