N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide

C23H30ClN5O3S — CID 122671711

IUPACN-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)Nc1nc(S(=O)CCC)nc2c1[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN5O3S/c1-4-7-16(8-5-2)21(30)26-19-18-20(28-22(27-19)33(32)13-6-3)29(23(31)25-18)14-15-9-11-17(24)12-10-15/h9-12,16H,4-8,13-14H2,1-3H3,(H,25,31)(H,26,27,28,30)
InChIKeyTYOKNHSCNCBJSB-UHFFFAOYSA-N
MW492.05 g/mol
LogP4.49
Rot. Bonds11

About N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide

N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide (PubChem CID 122671711) has the molecular formula C23H30ClN5O3S and a molecular weight of 492.05 g/mol. Its IUPAC name is N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide.

Molecular Properties

Compound NameN-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide
PubChem CID122671711
Molecular FormulaC23H30ClN5O3S
Molecular Weight492.05 g/mol
Exact Mass491.18
IUPAC NameN-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)Nc1nc(S(=O)CCC)nc2c1[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN5O3S/c1-4-7-16(8-5-2)21(30)26-19-18-20(28-22(27-19)33(32)13-6-3)29(23(31)25-18)14-15-9-11-17(24)12-10-15/h9-12,16H,4-8,13-14H2,1-3H3,(H,25,31)(H,26,27,28,30)
InChIKeyTYOKNHSCNCBJSB-UHFFFAOYSA-N
XLogP4.49
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.05
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide?
The IUPAC name of N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide (CID 122671711) is N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide.
What is the SMILES notation for N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide?
The canonical SMILES for N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide is CCCC(CCC)C(=O)Nc1nc(S(=O)CCC)nc2c1[nH]c(=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide?
The InChIKey is TYOKNHSCNCBJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3S/c1-4-7-16(8-5-2)21(30)26-19-18-20(28-22(27-19)33(32)13-6-3)29(23(31)25-18)14-15-9-11-17(24)12-10-15/h9-12,16H,4-8,13-14H2,1-3H3,(H,25,31)(H,26,27,28,30).
What are the key properties of N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide?
N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide has a molecular weight of 492.05 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide is sourced from PubChem (CID 122671711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).