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

C32H44N6O4 — CID 56596481

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NC3CCCC3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C32H44N6O4/c1-5-41-26(39)20-37-21-33-27-28(34-25-13-9-10-14-25)35-30(36-29(27)37)38(31(40)42-32(2,3)4)19-22-15-17-24(18-16-22)23-11-7-6-8-12-23/h15-18,21,23,25H,5-14,19-20H2,1-4H3,(H,34,35,36)
InChIKeyOWQDAZODPNDGFW-UHFFFAOYSA-N
MW576.74 g/mol
LogP6.73
Rot. Bonds9

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

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate (PubChem CID 56596481) has the molecular formula C32H44N6O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate
PubChem CID56596481
Molecular FormulaC32H44N6O4
Molecular Weight576.74 g/mol
Exact Mass576.34
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NC3CCCC3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C32H44N6O4/c1-5-41-26(39)20-37-21-33-27-28(34-25-13-9-10-14-25)35-30(36-29(27)37)38(31(40)42-32(2,3)4)19-22-15-17-24(18-16-22)23-11-7-6-8-12-23/h15-18,21,23,25H,5-14,19-20H2,1-4H3,(H,34,35,36)
InChIKeyOWQDAZODPNDGFW-UHFFFAOYSA-N
XLogP6.73
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 56.73
H-Bond Donors ≤ 51
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-(cyclopentylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate (CID 56596481) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NC3CCCC3)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-(cyclopentylamino)purin-9-yl]acetate?
The InChIKey is OWQDAZODPNDGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4/c1-5-41-26(39)20-37-21-33-27-28(34-25-13-9-10-14-25)35-30(36-29(27)37)38(31(40)42-32(2,3)4)19-22-15-17-24(18-16-22)23-11-7-6-8-12-23/h15-18,21,23,25H,5-14,19-20H2,1-4H3,(H,34,35,36).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetate has a molecular weight of 576.74 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 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-(cyclopentylamino)purin-9-yl]acetate is sourced from PubChem (CID 56596481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).