ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H24N6O5S2 — CID 10207996

IUPACethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(OCc3ccc(S(C)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C
InChIInChI=1S/C22H24N6O5S2/c1-5-28-12-23-16-18(28)25-21(27-22-24-13(3)17(34-22)20(29)32-6-2)26-19(16)33-11-14-7-9-15(10-8-14)35(4,30)31/h7-10,12H,5-6,11H2,1-4H3,(H,24,25,26,27)
InChIKeyOJVOGLBEEZJDIU-UHFFFAOYSA-N
MW516.61 g/mol
LogP3.51
Rot. Bonds9

About ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10207996) has the molecular formula C22H24N6O5S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID10207996
Molecular FormulaC22H24N6O5S2
Molecular Weight516.61 g/mol
Exact Mass516.12
IUPAC Nameethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(OCc3ccc(S(C)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C
InChIInChI=1S/C22H24N6O5S2/c1-5-28-12-23-16-18(28)25-21(27-22-24-13(3)17(34-22)20(29)32-6-2)26-19(16)33-11-14-7-9-15(10-8-14)35(4,30)31/h7-10,12H,5-6,11H2,1-4H3,(H,24,25,26,27)
InChIKeyOJVOGLBEEZJDIU-UHFFFAOYSA-N
XLogP3.51
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10207996) is ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(OCc3ccc(S(C)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C.
What is the InChIKey of ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OJVOGLBEEZJDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S2/c1-5-28-12-23-16-18(28)25-21(27-22-24-13(3)17(34-22)20(29)32-6-2)26-19(16)33-11-14-7-9-15(10-8-14)35(4,30)31/h7-10,12H,5-6,11H2,1-4H3,(H,24,25,26,27).
What are the key properties of ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 516.61 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10207996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).