ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate

C26H34N6O4 — CID 70652477

IUPACethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCCCC(CC)c1ccc(C(=O)Nc2nc(N3CCOCC3)c3ncn(CC(=O)OCC)c3n2)cc1
InChIInChI=1S/C26H34N6O4/c1-4-7-18(5-2)19-8-10-20(11-9-19)25(34)30-26-28-23(31-12-14-35-15-13-31)22-24(29-26)32(17-27-22)16-21(33)36-6-3/h8-11,17-18H,4-7,12-16H2,1-3H3,(H,28,29,30,34)
InChIKeyDTXRRBMLDKVHMG-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.77
Rot. Bonds10

About ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate

ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate (PubChem CID 70652477) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
PubChem CID70652477
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Nameethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
SMILESCCCC(CC)c1ccc(C(=O)Nc2nc(N3CCOCC3)c3ncn(CC(=O)OCC)c3n2)cc1
InChIInChI=1S/C26H34N6O4/c1-4-7-18(5-2)19-8-10-20(11-9-19)25(34)30-26-28-23(31-12-14-35-15-13-31)22-24(29-26)32(17-27-22)16-21(33)36-6-3/h8-11,17-18H,4-7,12-16H2,1-3H3,(H,28,29,30,34)
InChIKeyDTXRRBMLDKVHMG-UHFFFAOYSA-N
XLogP3.77
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.77
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-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate (CID 70652477) is ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate is CCCC(CC)c1ccc(C(=O)Nc2nc(N3CCOCC3)c3ncn(CC(=O)OCC)c3n2)cc1.
What is the InChIKey of ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
The InChIKey is DTXRRBMLDKVHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-4-7-18(5-2)19-8-10-20(11-9-19)25(34)30-26-28-23(31-12-14-35-15-13-31)22-24(29-26)32(17-27-22)16-21(33)36-6-3/h8-11,17-18H,4-7,12-16H2,1-3H3,(H,28,29,30,34).
What are the key properties of ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?
ethyl 2-[2-[(4-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate has a molecular weight of 494.60 g/mol, XLogP of 3.77, 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-hexan-3-ylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate is sourced from PubChem (CID 70652477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).