ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H25N7O4S2 — CID 10186098

IUPACethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C22H25N7O4S2/c1-5-29-12-24-19-16(29)18(23-11-14-7-9-15(10-8-14)35(4,31)32)26-21(27-19)28-22-25-13(3)17(34-22)20(30)33-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,23,25,26,27,28)
InChIKeyBKICPQNUUUABHX-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.55
Rot. Bonds9

About ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10186098) has the molecular formula C22H25N7O4S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID10186098
Molecular FormulaC22H25N7O4S2
Molecular Weight515.62 g/mol
Exact Mass515.14
IUPAC Nameethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C22H25N7O4S2/c1-5-29-12-24-19-16(29)18(23-11-14-7-9-15(10-8-14)35(4,31)32)26-21(27-19)28-22-25-13(3)17(34-22)20(30)33-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,23,25,26,27,28)
InChIKeyBKICPQNUUUABHX-UHFFFAOYSA-N
XLogP3.55
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10186098) is ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3c(ncn3CC)n2)nc1C.
What is the InChIKey of ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BKICPQNUUUABHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S2/c1-5-29-12-24-19-16(29)18(23-11-14-7-9-15(10-8-14)35(4,31)32)26-21(27-19)28-22-25-13(3)17(34-22)20(30)33-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,23,25,26,27,28).
What are the key properties of ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 515.62 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-ethyl-6-[(4-methylsulfonylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10186098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).