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

C34H42N6O4 — CID 56596432

IUPACethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C34H42N6O4/c1-5-43-28(41)22-39-23-36-29-30(35-20-24-12-8-6-9-13-24)37-32(38-31(29)39)40(33(42)44-34(2,3)4)21-25-16-18-27(19-17-25)26-14-10-7-11-15-26/h6,8-9,12-13,16-19,23,26H,5,7,10-11,14-15,20-22H2,1-4H3,(H,35,37,38)
InChIKeyKVUXVDUCKFDRND-UHFFFAOYSA-N
MW598.75 g/mol
LogP6.99
Rot. Bonds10

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

ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (PubChem CID 56596432) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
PubChem CID56596432
Molecular FormulaC34H42N6O4
Molecular Weight598.75 g/mol
Exact Mass598.33
IUPAC Nameethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C34H42N6O4/c1-5-43-28(41)22-39-23-36-29-30(35-20-24-12-8-6-9-13-24)37-32(38-31(29)39)40(33(42)44-34(2,3)4)21-25-16-18-27(19-17-25)26-14-10-7-11-15-26/h6,8-9,12-13,16-19,23,26H,5,7,10-11,14-15,20-22H2,1-4H3,(H,35,37,38)
InChIKeyKVUXVDUCKFDRND-UHFFFAOYSA-N
XLogP6.99
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (CID 56596432) is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The InChIKey is KVUXVDUCKFDRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O4/c1-5-43-28(41)22-39-23-36-29-30(35-20-24-12-8-6-9-13-24)37-32(38-31(29)39)40(33(42)44-34(2,3)4)21-25-16-18-27(19-17-25)26-14-10-7-11-15-26/h6,8-9,12-13,16-19,23,26H,5,7,10-11,14-15,20-22H2,1-4H3,(H,35,37,38).
What are the key properties of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate has a molecular weight of 598.75 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is sourced from PubChem (CID 56596432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).