2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one

C18H24N6O3S — CID 69090294

IUPAC2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one
SMILESCCN1C(=O)CN(C(C)C)c2nc(Nc3cc(N)cc(S(C)(=O)=O)c3)ncc21
InChIInChI=1S/C18H24N6O3S/c1-5-23-15-9-20-18(22-17(15)24(11(2)3)10-16(23)25)21-13-6-12(19)7-14(8-13)28(4,26)27/h6-9,11H,5,10,19H2,1-4H3,(H,20,21,22)
InChIKeyFYCBOJJJLVMGQF-UHFFFAOYSA-N
MW404.50 g/mol
LogP1.79
Rot. Bonds5

About 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one

2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one (PubChem CID 69090294) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one.

Molecular Properties

Compound Name2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one
PubChem CID69090294
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one
SMILESCCN1C(=O)CN(C(C)C)c2nc(Nc3cc(N)cc(S(C)(=O)=O)c3)ncc21
InChIInChI=1S/C18H24N6O3S/c1-5-23-15-9-20-18(22-17(15)24(11(2)3)10-16(23)25)21-13-6-12(19)7-14(8-13)28(4,26)27/h6-9,11H,5,10,19H2,1-4H3,(H,20,21,22)
InChIKeyFYCBOJJJLVMGQF-UHFFFAOYSA-N
XLogP1.79
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one?
The IUPAC name of 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one (CID 69090294) is 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one.
What is the SMILES notation for 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one?
The canonical SMILES for 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one is CCN1C(=O)CN(C(C)C)c2nc(Nc3cc(N)cc(S(C)(=O)=O)c3)ncc21.
What is the InChIKey of 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one?
The InChIKey is FYCBOJJJLVMGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-5-23-15-9-20-18(22-17(15)24(11(2)3)10-16(23)25)21-13-6-12(19)7-14(8-13)28(4,26)27/h6-9,11H,5,10,19H2,1-4H3,(H,20,21,22).
What are the key properties of 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one?
2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one has a molecular weight of 404.50 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methylsulfonylanilino)-5-ethyl-8-propan-2-yl-7H-pteridin-6-one is sourced from PubChem (CID 69090294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).