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Tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

HCID 10055016
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey
JHDIONQKPNIMQK-UHFFFAOYSA-N
Molecular formula
C33H35F3N8O3
Average molar mass
648.7 g/mol

Names & identifiers

Preferred name
Tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
IUPAC
tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

Names & synonyms

SCHEMBL3567512JHDIONQKPNIMQK-UHFFFAOYSA-Ntert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

Database identifiers

PubChem CID
10055016

Properties

Computed structural properties

XLogP
4.6
Topological polar surface area
125 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
12
Rotatable bonds
9
Heavy atoms
47
Formal charge
0
Complexity
1,030

Related reactions

2 records
New reaction record
HRID 192948 reaction equation
HRID 192948As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 2343781 reaction equation
HRID 2343781As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes