[4-Amino-2-[1-(3-chloro-propane-1-sulfonyl)-piperidin-4-ylamino]-pyrimidin-5-yl]-(5-fluoro-2-methoxy-phenyl)-methanone

HCID 10458099

Notes Reactions

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Basic information

Standard SMILES: COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(=O)(=O)CCCCl)CC2)nc1N
InChIKey: WDMMNQHJVMDGJQ-UHFFFAOYSA-N
Molecular formula: C20H25ClFN5O4S
Average molar mass: 486 g/mol

Names & identifiers

Preferred name: [4-Amino-2-[1-(3-chloro-propane-1-sulfonyl)-piperidin-4-ylamino]-pyrimidin-5-yl]-(5-fluoro-2-methoxy-phenyl)-methanone
IUPAC: [4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone

Names & synonyms

SCHEMBL4346567WDMMNQHJVMDGJQ-UHFFFAOYSA-N[4-Amino-2-[1-(3-chloro-propane-1-sulfonyl)-piperidin-4-ylamino]-pyrimidin-5-yl]-(5-fluoro-2-methoxy-phenyl)-methanone

Database identifiers

PubChem CID: 10458099

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 136 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 10
Rotatable bonds: 9
Heavy atoms: 32
Formal charge: 0
Complexity: 719

Related reactions

45 records

New reaction record

HRID 121447As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 313333As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 672968As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 694784As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 702151As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 819314As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1129297As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1133651As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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