4-(3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrimidinamine

HCID 178490982

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(CNc2nccc(-c3c[nH]nc3-c3ccc(F)cc3)n2)cc1
InChIKey: KWFWCWMCCFTCBI-UHFFFAOYSA-N
Molecular formula: C21H18FN5O
Average molar mass: 375.4 g/mol
Monoisotopic mass: 375.14953838

Names & identifiers

Preferred name: 4-(3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrimidinamine
IUPAC: 4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

Names & synonyms

4-(3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrimidinamine4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-2-pyrimidinamineSCHEMBL5257451SCHEMBL14519511KWFWCWMCCFTCBI-UHFFFAOYSA-N

Database identifiers

PubChem CID: 22037378

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 75.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 468

Related reactions

13 records

New reaction record

HRID 142989As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 489945As productuspto-grants-2005_12

HRID 489946As reactantuspto-grants-2005_12

HRID 834642As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 861060As productuspto-grants-2006_12

HRID 861061As reactantuspto-grants-2006_12

HRID 1058030As productuspto-grants-2003_02

HRID 1060932As productuspto-grants-2003_02

Compound notes

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