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

C16H17F3N6OS — CID 145185571

IUPAC6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILES[H]/N=S(\CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C16H17F3N6OS/c1-2-7-27(21)14-23-12(20)11-13(24-14)25(15(26)22-11)8-9-3-5-10(6-4-9)16(17,18)19/h3-6,21H,2,7-8H2,1H3,(H,22,26)(H2,20,23,24)
InChIKeyIXCUJXMAQCHYPN-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.92
Rot. Bonds5

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

6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 145185571) has the molecular formula C16H17F3N6OS and a molecular weight of 398.41 g/mol. Its IUPAC name is 6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID145185571
Molecular FormulaC16H17F3N6OS
Molecular Weight398.41 g/mol
Exact Mass398.11
IUPAC Name6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILES[H]/N=S(\CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C16H17F3N6OS/c1-2-7-27(21)14-23-12(20)11-13(24-14)25(15(26)22-11)8-9-3-5-10(6-4-9)16(17,18)19/h3-6,21H,2,7-8H2,1H3,(H,22,26)(H2,20,23,24)
InChIKeyIXCUJXMAQCHYPN-UHFFFAOYSA-N
XLogP2.92
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (CID 145185571) is 6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is [H]/N=S(\CCC)c1nc(N)c2[nH]c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is IXCUJXMAQCHYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6OS/c1-2-7-27(21)14-23-12(20)11-13(24-14)25(15(26)22-11)8-9-3-5-10(6-4-9)16(17,18)19/h3-6,21H,2,7-8H2,1H3,(H,22,26)(H2,20,23,24).
What are the key properties of 6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 398.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(propylsulfinimidoyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 145185571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).