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

C33H48N6O4 — CID 56595993

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate
SMILESCCCCCCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)OCC
InChIInChI=1S/C33H48N6O4/c1-6-8-9-13-20-34-29-28-30(38(23-35-28)22-27(40)42-7-2)37-31(36-29)39(32(41)43-33(3,4)5)21-24-16-18-26(19-17-24)25-14-11-10-12-15-25/h16-19,23,25H,6-15,20-22H2,1-5H3,(H,34,36,37)
InChIKeyAUVWXBUJOHXCLY-UHFFFAOYSA-N
MW592.79 g/mol
LogP7.37
Rot. Bonds13

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

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate (PubChem CID 56595993) has the molecular formula C33H48N6O4 and a molecular weight of 592.79 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate
PubChem CID56595993
Molecular FormulaC33H48N6O4
Molecular Weight592.79 g/mol
Exact Mass592.37
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate
SMILESCCCCCCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)OCC
InChIInChI=1S/C33H48N6O4/c1-6-8-9-13-20-34-29-28-30(38(23-35-28)22-27(40)42-7-2)37-31(36-29)39(32(41)43-33(3,4)5)21-24-16-18-26(19-17-24)25-14-11-10-12-15-25/h16-19,23,25H,6-15,20-22H2,1-5H3,(H,34,36,37)
InChIKeyAUVWXBUJOHXCLY-UHFFFAOYSA-N
XLogP7.37
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(hexylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate (CID 56595993) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate is CCCCCCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate?
The InChIKey is AUVWXBUJOHXCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O4/c1-6-8-9-13-20-34-29-28-30(38(23-35-28)22-27(40)42-7-2)37-31(36-29)39(32(41)43-33(3,4)5)21-24-16-18-26(19-17-24)25-14-11-10-12-15-25/h16-19,23,25H,6-15,20-22H2,1-5H3,(H,34,36,37).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetate has a molecular weight of 592.79 g/mol, XLogP of 7.37, 13 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-(hexylamino)purin-9-yl]acetate is sourced from PubChem (CID 56595993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).