1-(1-(5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)-3-(3-(hydroxymethyl)phenoxy)propan-2-ol

HCID 24937142

Notes Reactions

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Basic information

Standard SMILES: OCc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)c1
InChIKey: PQCCZPSSXAMDOZ-UHFFFAOYSA-N
Molecular formula: C27H29FN4O3S
Average molar mass: 508.6 g/mol

Names & identifiers

Preferred name: 1-(1-(5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)-3-(3-(hydroxymethyl)phenoxy)propan-2-ol
IUPAC: 1-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]-3-[3-(hydroxymethyl)phenoxy]propan-2-ol

Names & synonyms

SCHEMBL4723441PQCCZPSSXAMDOZ-UHFFFAOYSA-N1-(1-(5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)-3-(3-(hydroxymethyl)phenoxy)propan-2-ol

Database identifiers

PubChem CID: 24937142

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 119 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 9
Heavy atoms: 36
Formal charge: 0
Complexity: 665

Related reactions

2 records

New reaction record

HRID 221653As productuspto-grants-2012_06

HRID 2145186As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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