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

C21H23N7O4S2 — CID 10228849

IUPACethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NC)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C
InChIInChI=1S/C21H23N7O4S2/c1-5-32-19(29)16-12(2)24-21(33-16)27-20-25-17(22-3)15-18(26-20)28(11-23-15)10-13-6-8-14(9-7-13)34(4,30)31/h6-9,11H,5,10H2,1-4H3,(H2,22,24,25,26,27)
InChIKeyRFOSHOZHPJLOCF-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.01
Rot. Bonds8

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

ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 10228849) has the molecular formula C21H23N7O4S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID10228849
Molecular FormulaC21H23N7O4S2
Molecular Weight501.59 g/mol
Exact Mass501.13
IUPAC Nameethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NC)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C
InChIInChI=1S/C21H23N7O4S2/c1-5-32-19(29)16-12(2)24-21(33-16)27-20-25-17(22-3)15-18(26-20)28(11-23-15)10-13-6-8-14(9-7-13)34(4,30)31/h6-9,11H,5,10H2,1-4H3,(H2,22,24,25,26,27)
InChIKeyRFOSHOZHPJLOCF-UHFFFAOYSA-N
XLogP3.01
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 10228849) is ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NC)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is RFOSHOZHPJLOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S2/c1-5-32-19(29)16-12(2)24-21(33-16)27-20-25-17(22-3)15-18(26-20)28(11-23-15)10-13-6-8-14(9-7-13)34(4,30)31/h6-9,11H,5,10H2,1-4H3,(H2,22,24,25,26,27).
What are the key properties of ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 501.59 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[6-(methylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10228849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).