6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one

C20H25N7O2S — CID 139454768

IUPAC6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one
SMILES[H]/N=S(\CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)N4CCCC4)cc3)c2n1
InChIInChI=1S/C20H25N7O2S/c1-2-11-30(22)19-24-16(21)15-17(25-19)27(20(29)23-15)12-13-5-7-14(8-6-13)18(28)26-9-3-4-10-26/h5-8,22H,2-4,9-12H2,1H3,(H,23,29)(H2,21,24,25)
InChIKeyHJMWDGWPGLHCOK-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.14
Rot. Bonds6

About 6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one

6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 139454768) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one
PubChem CID139454768
Molecular FormulaC20H25N7O2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC Name6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one
SMILES[H]/N=S(\CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)N4CCCC4)cc3)c2n1
InChIInChI=1S/C20H25N7O2S/c1-2-11-30(22)19-24-16(21)15-17(25-19)27(20(29)23-15)12-13-5-7-14(8-6-13)18(28)26-9-3-4-10-26/h5-8,22H,2-4,9-12H2,1H3,(H,23,29)(H2,21,24,25)
InChIKeyHJMWDGWPGLHCOK-UHFFFAOYSA-N
XLogP2.14
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454714
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzamide
CID 122671697
6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one
CID 67263339
methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 67263447
tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 137414059
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
N-[9-[(4-chlorophenyl)methyl]-8-oxo-2-propylsulfinyl-7H-purin-6-yl]-2-propylpentanamide
CID 122671711

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one (CID 139454768) is 6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one is [H]/N=S(\CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)N4CCCC4)cc3)c2n1.
What is the InChIKey of 6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is HJMWDGWPGLHCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S/c1-2-11-30(22)19-24-16(21)15-17(25-19)27(20(29)23-15)12-13-5-7-14(8-6-13)18(28)26-9-3-4-10-26/h5-8,22H,2-4,9-12H2,1H3,(H,23,29)(H2,21,24,25).
What are the key properties of 6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 427.53 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(propylsulfinimidoyl)-9-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 139454768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).