9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one

C18H22N6OS — CID 139454714

IUPAC9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one
SMILES[H]/N=S(\CCC)c1nc(NC2CC2)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H22N6OS/c1-2-10-26(19)17-22-15(20-13-8-9-13)14-16(23-17)24(18(25)21-14)11-12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyFBJAMUJWZVXRJT-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.89
Rot. Bonds7

About 9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one

9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one (PubChem CID 139454714) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one
PubChem CID139454714
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one
SMILES[H]/N=S(\CCC)c1nc(NC2CC2)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H22N6OS/c1-2-10-26(19)17-22-15(20-13-8-9-13)14-16(23-17)24(18(25)21-14)11-12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyFBJAMUJWZVXRJT-UHFFFAOYSA-N
XLogP2.89
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one
CID 122671875
6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 145185571
9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one
CID 122671954
6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454761
6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one
CID 139454768
N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide
CID 122671767
9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one
CID 122671734
6-(ethylamino)-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfinyl-7H-purin-8-one
CID 122671877
N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide
CID 122671711
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
CID 59601754

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one?
The IUPAC name of 9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one (CID 139454714) is 9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one.
What is the SMILES notation for 9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one?
The canonical SMILES for 9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one is [H]/N=S(\CCC)c1nc(NC2CC2)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one?
The InChIKey is FBJAMUJWZVXRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-2-10-26(19)17-22-15(20-13-8-9-13)14-16(23-17)24(18(25)21-14)11-12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3,(H,21,25)(H,20,22,23).
What are the key properties of 9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one?
9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one has a molecular weight of 370.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one is sourced from PubChem (CID 139454714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).