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

C31H44N6O4 — CID 56595798

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCC(C)C)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C31H44N6O4/c1-7-40-25(38)19-36-20-33-26-27(32-17-21(2)3)34-29(35-28(26)36)37(30(39)41-31(4,5)6)18-22-13-15-24(16-14-22)23-11-9-8-10-12-23/h13-16,20-21,23H,7-12,17-19H2,1-6H3,(H,32,34,35)
InChIKeyJNCCOVBHVWLCPR-UHFFFAOYSA-N
MW564.73 g/mol
LogP6.45
Rot. Bonds10

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

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate (PubChem CID 56595798) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate
PubChem CID56595798
Molecular FormulaC31H44N6O4
Molecular Weight564.73 g/mol
Exact Mass564.34
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCC(C)C)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C31H44N6O4/c1-7-40-25(38)19-36-20-33-26-27(32-17-21(2)3)34-29(35-28(26)36)37(30(39)41-31(4,5)6)18-22-13-15-24(16-14-22)23-11-9-8-10-12-23/h13-16,20-21,23H,7-12,17-19H2,1-6H3,(H,32,34,35)
InChIKeyJNCCOVBHVWLCPR-UHFFFAOYSA-N
XLogP6.45
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.45
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-(2-methylpropylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate (CID 56595798) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NCC(C)C)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-(2-methylpropylamino)purin-9-yl]acetate?
The InChIKey is JNCCOVBHVWLCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O4/c1-7-40-25(38)19-36-20-33-26-27(32-17-21(2)3)34-29(35-28(26)36)37(30(39)41-31(4,5)6)18-22-13-15-24(16-14-22)23-11-9-8-10-12-23/h13-16,20-21,23H,7-12,17-19H2,1-6H3,(H,32,34,35).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate has a molecular weight of 564.73 g/mol, XLogP of 6.45, 10 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-(2-methylpropylamino)purin-9-yl]acetate is sourced from PubChem (CID 56595798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).