N-(6-Methoxypyridin-3-yl)-3-(2-methyl-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)-5-(4-(methylsulfonyl)benzyl)pyridin-2-amine

HCID 59548324

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIKey: BCDFVJRGQCCWMZ-UHFFFAOYSA-N
Molecular formula: C30H31N7O4S
Average molar mass: 585.7 g/mol

Names & identifiers

Preferred name: N-(6-Methoxypyridin-3-yl)-3-(2-methyl-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)-5-(4-(methylsulfonyl)benzyl)pyridin-2-amine
IUPAC: N-(6-methoxy-3-pyridinyl)-3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine

Names & synonyms

SCHEMBL114841BCDFVJRGQCCWMZ-UHFFFAOYSA-NN-(6-Methoxypyridin-3-yl)-3-(2-methyl-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)-5-(4-(methylsulfonyl)benzyl)pyridin-2-amine

Database identifiers

PubChem CID: 59548324

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 142 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 8
Heavy atoms: 42
Formal charge: 0
Complexity: 977

Related reactions

5 records

New reaction record

HRID 1153617As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1621479As productuspto-grants-2014_07

HRID 1621480As reactantuspto-grants-2014_07

HRID 1811892As productuspto-grants-2013_01

HRID 1811893As reactantuspto-grants-2013_01

Compound notes

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