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

C23H27N7O4S — CID 10117650

IUPACethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C23H27N7O4S/c1-6-30-12-25-20-17(30)19(24-11-14-8-9-15(32-4)16(10-14)33-5)27-22(28-20)29-23-26-13(3)18(35-23)21(31)34-7-2/h8-10,12H,6-7,11H2,1-5H3,(H2,24,26,27,28,29)
InChIKeyYZDFSMNCHWAREF-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.16
Rot. Bonds10

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

ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10117650) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID10117650
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Nameethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)c3c(ncn3CC)n2)nc1C
InChIInChI=1S/C23H27N7O4S/c1-6-30-12-25-20-17(30)19(24-11-14-8-9-15(32-4)16(10-14)33-5)27-22(28-20)29-23-26-13(3)18(35-23)21(31)34-7-2/h8-10,12H,6-7,11H2,1-5H3,(H2,24,26,27,28,29)
InChIKeyYZDFSMNCHWAREF-UHFFFAOYSA-N
XLogP4.16
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10117650) is ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)c3c(ncn3CC)n2)nc1C.
What is the InChIKey of ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YZDFSMNCHWAREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-6-30-12-25-20-17(30)19(24-11-14-8-9-15(32-4)16(10-14)33-5)27-22(28-20)29-23-26-13(3)18(35-23)21(31)34-7-2/h8-10,12H,6-7,11H2,1-5H3,(H2,24,26,27,28,29).
What are the key properties of ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 497.58 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(3,4-dimethoxyphenyl)methylamino]-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10117650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).