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

C31H42N6O5 — CID 56595893

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(N3CCOCC3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C31H42N6O5/c1-5-41-25(38)20-36-21-32-26-27(35-15-17-40-18-16-35)33-29(34-28(26)36)37(30(39)42-31(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-14,21,23H,5-10,15-20H2,1-4H3
InChIKeyQQCZKSLPMPHHSX-UHFFFAOYSA-N
MW578.71 g/mol
LogP5.22
Rot. Bonds8

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

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate (PubChem CID 56595893) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate
PubChem CID56595893
Molecular FormulaC31H42N6O5
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(N3CCOCC3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C31H42N6O5/c1-5-41-25(38)20-36-21-32-26-27(35-15-17-40-18-16-35)33-29(34-28(26)36)37(30(39)42-31(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-14,21,23H,5-10,15-20H2,1-4H3
InChIKeyQQCZKSLPMPHHSX-UHFFFAOYSA-N
XLogP5.22
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
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-morpholin-4-ylpurin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate (CID 56595893) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate is CCOC(=O)Cn1cnc2c(N3CCOCC3)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-morpholin-4-ylpurin-9-yl]acetate?
The InChIKey is QQCZKSLPMPHHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-5-41-25(38)20-36-21-32-26-27(35-15-17-40-18-16-35)33-29(34-28(26)36)37(30(39)42-31(2,3)4)19-22-11-13-24(14-12-22)23-9-7-6-8-10-23/h11-14,21,23H,5-10,15-20H2,1-4H3.
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetate has a molecular weight of 578.71 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 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-morpholin-4-ylpurin-9-yl]acetate is sourced from PubChem (CID 56595893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).