2-(3-Amino-5-(methylsulfonyl)-phenylamino)-8-isopropyl-5-methyl-7,8-dihydro-5H-pteridin-6-one

HCID 59286174

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)N1CC(=O)N(C)c2cnc(Nc3cc(N)cc(S(C)(=O)=O)c3)nc21
InChIKey: CCDZLYIJSZCLLD-UHFFFAOYSA-N
Molecular formula: C17H22N6O3S
Average molar mass: 390.5 g/mol
Monoisotopic mass: 390.14740976

Names & identifiers

Preferred name: 2-(3-Amino-5-(methylsulfonyl)-phenylamino)-8-isopropyl-5-methyl-7,8-dihydro-5H-pteridin-6-one
IUPAC: 2-(3-amino-5-methylsulfonylanilino)-5-methyl-8-propan-2-yl-7H-pteridin-6-one

Names & synonyms

SCHEMBL2874566CCDZLYIJSZCLLD-UHFFFAOYSA-N2-(3-Amino-5-(methylsulfonyl)-phenylamino)-8-isopropyl-5-methyl-7,8-dihydro-5H-pteridin-6-one

Database identifiers

PubChem CID: 59286174

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 130 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 27
Formal charge: 0
Complexity: 652

Related reactions

15 records

New reaction record

HRID 146412As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 201503As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 834721As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1148617As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1221531As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1957997As reactantuspto-grants-2013_04

HRID 1957998As reactantuspto-grants-2013_04

HRID 1957999As reactantuspto-grants-2013_04

Compound notes

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