6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one

C15H16Cl2N6OS — CID 139454761

IUPAC6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one
SMILES[H]/N=S(\CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C15H16Cl2N6OS/c1-2-5-25(19)14-21-12(18)11-13(22-14)23(15(24)20-11)7-8-3-4-9(16)10(17)6-8/h3-4,6,19H,2,5,7H2,1H3,(H,20,24)(H2,18,21,22)
InChIKeyPYYAWZJNKIRXGX-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.21
Rot. Bonds5

About 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one

6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one (PubChem CID 139454761) has the molecular formula C15H16Cl2N6OS and a molecular weight of 399.31 g/mol. Its IUPAC name is 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one
PubChem CID139454761
Molecular FormulaC15H16Cl2N6OS
Molecular Weight399.31 g/mol
Exact Mass398.05
IUPAC Name6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one
SMILES[H]/N=S(\CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C15H16Cl2N6OS/c1-2-5-25(19)14-21-12(18)11-13(22-14)23(15(24)20-11)7-8-3-4-9(16)10(17)6-8/h3-4,6,19H,2,5,7H2,1H3,(H,20,24)(H2,18,21,22)
InChIKeyPYYAWZJNKIRXGX-UHFFFAOYSA-N
XLogP3.21
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 145185571
6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one
CID 139454768
9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454714
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671942
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one
CID 134469160
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one
CID 162767091
6-amino-9-benzyl-2-butyl-7H-purin-8-one
CID 11779385
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one (CID 139454761) is 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one is [H]/N=S(\CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1.
What is the InChIKey of 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one?
The InChIKey is PYYAWZJNKIRXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N6OS/c1-2-5-25(19)14-21-12(18)11-13(22-14)23(15(24)20-11)7-8-3-4-9(16)10(17)6-8/h3-4,6,19H,2,5,7H2,1H3,(H,20,24)(H2,18,21,22).
What are the key properties of 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one?
6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one has a molecular weight of 399.31 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one is sourced from PubChem (CID 139454761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).