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

C22H26ClN5O3 — CID 88875766

IUPACethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate
SMILESCCCC(CC)c1ccc(C(=O)Nc2nc(Cl)c3ncn(CC(=O)OCC)c3n2)cc1
InChIInChI=1S/C22H26ClN5O3/c1-4-7-14(5-2)15-8-10-16(11-9-15)21(30)27-22-25-19(23)18-20(26-22)28(13-24-18)12-17(29)31-6-3/h8-11,13-14H,4-7,12H2,1-3H3,(H,25,26,27,30)
InChIKeyVIGCULYJNWBZAV-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.59
Rot. Bonds9

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

ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate (PubChem CID 88875766) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate
PubChem CID88875766
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Nameethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate
SMILESCCCC(CC)c1ccc(C(=O)Nc2nc(Cl)c3ncn(CC(=O)OCC)c3n2)cc1
InChIInChI=1S/C22H26ClN5O3/c1-4-7-14(5-2)15-8-10-16(11-9-15)21(30)27-22-25-19(23)18-20(26-22)28(13-24-18)12-17(29)31-6-3/h8-11,13-14H,4-7,12H2,1-3H3,(H,25,26,27,30)
InChIKeyVIGCULYJNWBZAV-UHFFFAOYSA-N
XLogP4.59
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate (CID 88875766) is ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate is CCCC(CC)c1ccc(C(=O)Nc2nc(Cl)c3ncn(CC(=O)OCC)c3n2)cc1.
What is the InChIKey of ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate?
The InChIKey is VIGCULYJNWBZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-4-7-14(5-2)15-8-10-16(11-9-15)21(30)27-22-25-19(23)18-20(26-22)28(13-24-18)12-17(29)31-6-3/h8-11,13-14H,4-7,12H2,1-3H3,(H,25,26,27,30).
What are the key properties of ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate?
ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate has a molecular weight of 443.94 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate is sourced from PubChem (CID 88875766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).