N-(Cyclopropylmethyl)-2,6-bis(methyl(phenethyl)amino)-pyrimidine-4-carboxamide

ID: ALA4752937

Chembl Id: CHEMBL4752937

PubChem CID: 147722603

Max Phase: Preclinical

Molecular Formula: C27H33N5O

Molecular Weight: 443.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCc1ccccc1)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1

Standard InChI:  InChI=1S/C27H33N5O/c1-31(17-15-21-9-5-3-6-10-21)25-19-24(26(33)28-20-23-13-14-23)29-27(30-25)32(2)18-16-22-11-7-4-8-12-22/h3-12,19,23H,13-18,20H2,1-2H3,(H,28,33)

Standard InChI Key:  GWWDZNSOAFCWCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752937

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 443.60

Molecular Weight (Monoisotopic): 443.2685

AlogP: 3.97

#Rotatable Bonds: 11

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.23

CX LogP: 5.81

CX LogD: 5.80

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -0.82

References

1. Mock ED,Kotsogianni I,Driever WPF,Fonseca CS,Vooijs JM,den Dulk H,van Boeckel CAA,van der Stelt M.  (2021)  Structure-Activity Relationship Studies of Pyrimidine-4-Carboxamides as Inhibitors of N-Acylphosphatidylethanolamine Phospholipase D.,  64  (1.0): [PMID:33382264] [10.1021/acs.jmedchem.0c01441]

Source

Source(1):

• Scientific Literature