ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate

C21H18ClN5O2 — CID 5271935

IUPACethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C21H18ClN5O2/c1-2-29-20(28)15-8-10-16(11-9-15)24-18-17-19(26-21(22)25-18)27(13-23-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,24,25,26)
InChIKeyKBHQTWWVUNNEJW-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.45
Rot. Bonds6

About ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate

ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate (PubChem CID 5271935) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate
PubChem CID5271935
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Nameethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C21H18ClN5O2/c1-2-29-20(28)15-8-10-16(11-9-15)24-18-17-19(26-21(22)25-18)27(13-23-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,24,25,26)
InChIKeyKBHQTWWVUNNEJW-UHFFFAOYSA-N
XLogP4.45
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate (CID 5271935) is ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate?
The InChIKey is KBHQTWWVUNNEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-2-29-20(28)15-8-10-16(11-9-15)24-18-17-19(26-21(22)25-18)27(13-23-17)12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,24,25,26).
What are the key properties of ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate?
ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate has a molecular weight of 407.86 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate is sourced from PubChem (CID 5271935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).