ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate

C26H32N6O4 — CID 70652493

IUPACethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H32N6O4/c1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34)
InChIKeyJCRLKMNWJHAZKE-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.53
Rot. Bonds7

About ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate (PubChem CID 70652493) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
PubChem CID70652493
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Nameethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H32N6O4/c1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34)
InChIKeyJCRLKMNWJHAZKE-UHFFFAOYSA-N
XLogP3.53
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.53
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-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate (CID 70652493) is ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate is CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
The InChIKey is JCRLKMNWJHAZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34).
What are the key properties of ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate has a molecular weight of 492.58 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate is sourced from PubChem (CID 70652493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).