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

C22H25N7O2S — CID 10114916

IUPACethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N[C@H](C)c3ccccc3)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C22H25N7O2S/c1-5-29-12-23-18-16(29)19(24-13(3)15-10-8-7-9-11-15)27-21(26-18)28-22-25-14(4)17(32-22)20(30)31-6-2/h7-13H,5-6H2,1-4H3,(H2,24,25,26,27,28)/t13-/m1/s1
InChIKeyFPXJEYUWBSEDIU-CYBMUJFWSA-N
MW451.56 g/mol
LogP4.70
Rot. Bonds8

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

ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10114916) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID10114916
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Nameethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N[C@H](C)c3ccccc3)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C22H25N7O2S/c1-5-29-12-23-18-16(29)19(24-13(3)15-10-8-7-9-11-15)27-21(26-18)28-22-25-14(4)17(32-22)20(30)31-6-2/h7-13H,5-6H2,1-4H3,(H2,24,25,26,27,28)/t13-/m1/s1
InChIKeyFPXJEYUWBSEDIU-CYBMUJFWSA-N
XLogP4.70
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-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 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10114916) is ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N[C@H](C)c3ccccc3)c3c(ncn3CC)n2)nc1C.
What is the InChIKey of ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FPXJEYUWBSEDIU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-5-29-12-23-18-16(29)19(24-13(3)15-10-8-7-9-11-15)27-21(26-18)28-22-25-14(4)17(32-22)20(30)31-6-2/h7-13H,5-6H2,1-4H3,(H2,24,25,26,27,28)/t13-/m1/s1.
What are the key properties of ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-ethyl-6-[[(1R)-1-phenylethyl]amino]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10114916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).