9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one

C17H20ClN5O2S — CID 122671734

IUPAC9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one
SMILESCCCS(=O)c1nc(NCC)c2[nH]c(=O)n(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C17H20ClN5O2S/c1-3-9-26(25)16-21-14(19-4-2)13-15(22-16)23(17(24)20-13)10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,24)(H,19,21,22)
InChIKeyNVMDIWOICAPQTA-UHFFFAOYSA-N
MW393.90 g/mol
LogP2.77
Rot. Bonds7

About 9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one

9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one (PubChem CID 122671734) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one
PubChem CID122671734
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one
SMILESCCCS(=O)c1nc(NCC)c2[nH]c(=O)n(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C17H20ClN5O2S/c1-3-9-26(25)16-21-14(19-4-2)13-15(22-16)23(17(24)20-13)10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,24)(H,19,21,22)
InChIKeyNVMDIWOICAPQTA-UHFFFAOYSA-N
XLogP2.77
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one
CID 122671877
9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one
CID 122671954
N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide
CID 122671711
N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide
CID 122671767
9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454714
6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one
CID 134469160
6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454761
6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 145185571
9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671964
9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671940
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337

Frequently Asked Questions

What is the IUPAC name of 9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one?
The IUPAC name of 9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one (CID 122671734) is 9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one.
What is the SMILES notation for 9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one?
The canonical SMILES for 9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one is CCCS(=O)c1nc(NCC)c2[nH]c(=O)n(Cc3ccc(Cl)cc3)c2n1.
What is the InChIKey of 9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one?
The InChIKey is NVMDIWOICAPQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2S/c1-3-9-26(25)16-21-14(19-4-2)13-15(22-16)23(17(24)20-13)10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,24)(H,19,21,22).
What are the key properties of 9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one?
9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one has a molecular weight of 393.90 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one is sourced from PubChem (CID 122671734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).