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

C21H23N7O6S3 — CID 10120533

IUPACethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C
InChIInChI=1S/C21H23N7O6S3/c1-5-28-11-22-15-17(27-37(32,33)14-9-7-13(8-10-14)36(4,30)31)24-20(25-18(15)28)26-21-23-12(3)16(35-21)19(29)34-6-2/h7-11H,5-6H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyPJKDMQZRQPFONG-UHFFFAOYSA-N
MW565.66 g/mol
LogP2.74
Rot. Bonds9

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

ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10120533) has the molecular formula C21H23N7O6S3 and a molecular weight of 565.66 g/mol. Its IUPAC name is ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID10120533
Molecular FormulaC21H23N7O6S3
Molecular Weight565.66 g/mol
Exact Mass565.09
IUPAC Nameethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C
InChIInChI=1S/C21H23N7O6S3/c1-5-28-11-22-15-17(27-37(32,33)14-9-7-13(8-10-14)36(4,30)31)24-20(25-18(15)28)26-21-23-12(3)16(35-21)19(29)34-6-2/h7-11H,5-6H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyPJKDMQZRQPFONG-UHFFFAOYSA-N
XLogP2.74
TPSA175.13 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10120533) is ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C.
What is the InChIKey of ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PJKDMQZRQPFONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O6S3/c1-5-28-11-22-15-17(27-37(32,33)14-9-7-13(8-10-14)36(4,30)31)24-20(25-18(15)28)26-21-23-12(3)16(35-21)19(29)34-6-2/h7-11H,5-6H2,1-4H3,(H2,23,24,25,26,27).
What are the key properties of ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 565.66 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10120533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).