2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C23H25N7O4S — CID 22600403

IUPAC2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCn1cnc2c(N3CCc4cc(OC)c(OC)cc4C3)nc(Nc3nc(C)c(C(=O)O)s3)nc21
InChIInChI=1S/C23H25N7O4S/c1-5-29-11-24-17-19(29)26-22(28-23-25-12(2)18(35-23)21(31)32)27-20(17)30-7-6-13-8-15(33-3)16(34-4)9-14(13)10-30/h8-9,11H,5-7,10H2,1-4H3,(H,31,32)(H,25,26,27,28)
InChIKeyNXYUSENLVMKEPL-UHFFFAOYSA-N
MW495.57 g/mol
LogP3.63
Rot. Bonds7

About 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 22600403) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID22600403
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Name2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCn1cnc2c(N3CCc4cc(OC)c(OC)cc4C3)nc(Nc3nc(C)c(C(=O)O)s3)nc21
InChIInChI=1S/C23H25N7O4S/c1-5-29-11-24-17-19(29)26-22(28-23-25-12(2)18(35-23)21(31)32)27-20(17)30-7-6-13-8-15(33-3)16(34-4)9-14(13)10-30/h8-9,11H,5-7,10H2,1-4H3,(H,31,32)(H,25,26,27,28)
InChIKeyNXYUSENLVMKEPL-UHFFFAOYSA-N
XLogP3.63
TPSA127.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 22600403) is 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is CCn1cnc2c(N3CCc4cc(OC)c(OC)cc4C3)nc(Nc3nc(C)c(C(=O)O)s3)nc21.
What is the InChIKey of 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NXYUSENLVMKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c1-5-29-11-24-17-19(29)26-22(28-23-25-12(2)18(35-23)21(31)32)27-20(17)30-7-6-13-8-15(33-3)16(34-4)9-14(13)10-30/h8-9,11H,5-7,10H2,1-4H3,(H,31,32)(H,25,26,27,28).
What are the key properties of 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 495.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22600403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).