ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H23N7O4S — CID 10162920

IUPACethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc4c(c3)OCO4)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C22H23N7O4S/c1-4-29-10-24-19-16(29)18(23-9-13-6-7-14-15(8-13)33-11-32-14)26-21(27-19)28-22-25-12(3)17(34-22)20(30)31-5-2/h6-8,10H,4-5,9,11H2,1-3H3,(H2,23,25,26,27,28)
InChIKeyCCLNHCXXZWFJPO-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.87
Rot. Bonds8

About ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10162920) has the molecular formula C22H23N7O4S and a molecular weight of 481.54 g/mol. Its IUPAC name is ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID10162920
Molecular FormulaC22H23N7O4S
Molecular Weight481.54 g/mol
Exact Mass481.15
IUPAC Nameethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc4c(c3)OCO4)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C22H23N7O4S/c1-4-29-10-24-19-16(29)18(23-9-13-6-7-14-15(8-13)33-11-32-14)26-21(27-19)28-22-25-12(3)17(34-22)20(30)31-5-2/h6-8,10H,4-5,9,11H2,1-3H3,(H2,23,25,26,27,28)
InChIKeyCCLNHCXXZWFJPO-UHFFFAOYSA-N
XLogP3.87
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10162920) is ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc4c(c3)OCO4)c3c(ncn3CC)n2)nc1C.
What is the InChIKey of ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CCLNHCXXZWFJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4S/c1-4-29-10-24-19-16(29)18(23-9-13-6-7-14-15(8-13)33-11-32-14)26-21(27-19)28-22-25-12(3)17(34-22)20(30)31-5-2/h6-8,10H,4-5,9,11H2,1-3H3,(H2,23,25,26,27,28).
What are the key properties of ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 481.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(1,3-benzodioxol-5-ylmethylamino)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10162920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).