(S)-N-(Cyclopropylmethyl)-6-(dimethylamino)-2-(3-phenylpiperidin-1-yl)pyrimidine-4-carboxamide

ID: ALA4782800

Chembl Id: CHEMBL4782800

PubChem CID: 153321085

Max Phase: Preclinical

Molecular Formula: C22H29N5O

Molecular Weight: 379.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1cc(C(=O)NCC2CC2)nc(N2CCC[C@@H](c3ccccc3)C2)n1

Standard InChI:  InChI=1S/C22H29N5O/c1-26(2)20-13-19(21(28)23-14-16-10-11-16)24-22(25-20)27-12-6-9-18(15-27)17-7-4-3-5-8-17/h3-5,7-8,13,16,18H,6,9-12,14-15H2,1-2H3,(H,23,28)/t18-/m1/s1

Standard InChI Key:  HSPKWMWNXWGJTO-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4782800

   ---

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: 379.51

Molecular Weight (Monoisotopic): 379.2372

AlogP: 3.07

#Rotatable Bonds: 6

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: 5.22

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.84

Np Likeness Score: -1.34

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