8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one

C22H24BrClN8O3 — CID 143600119

IUPAC8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one
SMILES[H]/N=C(\CCc1noc(-c2ccc(OC)cc2Cl)n1)n1c(=O)c2[nH]c(Br)nc2n(CCCCC)/c1=N\[H]
InChIInChI=1S/C22H24BrClN8O3/c1-3-4-5-10-31-18-17(28-21(23)29-18)20(33)32(22(31)26)15(25)8-9-16-27-19(35-30-16)13-7-6-12(34-2)11-14(13)24/h6-7,11,25-26H,3-5,8-10H2,1-2H3,(H,28,29)/b25-15+,26-22+
InChIKeyBYQICRNXUWAAHI-DEAJYORDSA-N
MW563.84 g/mol
LogP4.13
Rot. Bonds9

About 8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one

8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one (PubChem CID 143600119) has the molecular formula C22H24BrClN8O3 and a molecular weight of 563.84 g/mol. Its IUPAC name is 8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one.

Molecular Properties

Compound Name8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one
PubChem CID143600119
Molecular FormulaC22H24BrClN8O3
Molecular Weight563.84 g/mol
Exact Mass562.08
IUPAC Name8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one
SMILES[H]/N=C(\CCc1noc(-c2ccc(OC)cc2Cl)n1)n1c(=O)c2[nH]c(Br)nc2n(CCCCC)/c1=N\[H]
InChIInChI=1S/C22H24BrClN8O3/c1-3-4-5-10-31-18-17(28-21(23)29-18)20(33)32(22(31)26)15(25)8-9-16-27-19(35-30-16)13-7-6-12(34-2)11-14(13)24/h6-7,11,25-26H,3-5,8-10H2,1-2H3,(H,28,29)/b25-15+,26-22+
InChIKeyBYQICRNXUWAAHI-DEAJYORDSA-N
XLogP4.13
TPSA151.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.84
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one?
The IUPAC name of 8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one (CID 143600119) is 8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one.
What is the SMILES notation for 8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one?
The canonical SMILES for 8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one is [H]/N=C(\CCc1noc(-c2ccc(OC)cc2Cl)n1)n1c(=O)c2[nH]c(Br)nc2n(CCCCC)/c1=N\[H].
What is the InChIKey of 8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one?
The InChIKey is BYQICRNXUWAAHI-DEAJYORDSA-N. The full InChI is InChI=1S/C22H24BrClN8O3/c1-3-4-5-10-31-18-17(28-21(23)29-18)20(33)32(22(31)26)15(25)8-9-16-27-19(35-30-16)13-7-6-12(34-2)11-14(13)24/h6-7,11,25-26H,3-5,8-10H2,1-2H3,(H,28,29)/b25-15+,26-22+.
What are the key properties of 8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one?
8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one has a molecular weight of 563.84 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[3-[5-(2-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propanimidoyl]-2-imino-3-pentyl-7H-purin-6-one is sourced from PubChem (CID 143600119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).