ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C25H29N7O4S — CID 10186467

About ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10186467) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 10186467
• Molecular Formula: C25H29N7O4S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.20
• IUPAC Name: ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3c(ncn3CC)n2)nc1C
• InChI: InChI=1S/C25H29N7O4S/c1-6-31-13-26-21-19(31)22(32-9-8-15-10-17(34-4)18(35-5)11-16(15)12-32)29-24(28-21)30-25-27-14(3)20(37-25)23(33)36-7-2/h10-11,13H,6-9,12H2,1-5H3,(H,27,28,29,30)
• InChIKey: WPBJNPWTPNIZFT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10186467) is ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3c(ncn3CC)n2)nc1C.

What is the InChIKey of ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is WPBJNPWTPNIZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S/c1-6-31-13-26-21-19(31)22(32-9-8-15-10-17(34-4)18(35-5)11-16(15)12-32)29-24(28-21)30-25-27-14(3)20(37-25)23(33)36-7-2/h10-11,13H,6-9,12H2,1-5H3,(H,27,28,29,30).

What are the key properties of ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 523.62 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10186467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).