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

C21H24N8O4S2 — CID 6918771

IUPACethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C
InChIInChI=1S/C21H24N8O4S2/c1-4-29-11-24-15-17(23-10-13-6-8-14(9-7-13)35(22,31)32)26-20(27-18(15)29)28-21-25-12(3)16(34-21)19(30)33-5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,22,31,32)(H2,23,25,26,27,28)
InChIKeyBTADKUGGGUCABZ-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.79
Rot. Bonds9

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

ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6918771) has the molecular formula C21H24N8O4S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID6918771
Molecular FormulaC21H24N8O4S2
Molecular Weight516.61 g/mol
Exact Mass516.14
IUPAC Nameethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C
InChIInChI=1S/C21H24N8O4S2/c1-4-29-11-24-15-17(23-10-13-6-8-14(9-7-13)35(22,31)32)26-20(27-18(15)29)28-21-25-12(3)16(34-21)19(30)33-5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,22,31,32)(H2,23,25,26,27,28)
InChIKeyBTADKUGGGUCABZ-UHFFFAOYSA-N
XLogP2.79
TPSA167.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 6918771) is ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3ncn(CC)c3n2)nc1C.
What is the InChIKey of ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BTADKUGGGUCABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O4S2/c1-4-29-11-24-15-17(23-10-13-6-8-14(9-7-13)35(22,31)32)26-20(27-18(15)29)28-21-25-12(3)16(34-21)19(30)33-5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,22,31,32)(H2,23,25,26,27,28).
What are the key properties of ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 516.61 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6918771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).