4-amino-6-(2-fluoroethoxy)-2-(furan-2-yl)-N-((3-methylpyridin-2-yl)methyl)pyrimidine-5-carboxamide

ID: ALA4759461

PubChem CID: 142609098

Max Phase: Preclinical

Molecular Formula: C18H18FN5O3

Molecular Weight: 371.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccnc1CNC(=O)c1c(N)nc(-c2ccco2)nc1OCCF

Standard InChI:  InChI=1S/C18H18FN5O3/c1-11-4-2-7-21-12(11)10-22-17(25)14-15(20)23-16(13-5-3-8-26-13)24-18(14)27-9-6-19/h2-5,7-8H,6,9-10H2,1H3,(H,22,25)(H2,20,23,24)

Standard InChI Key:  RALRYJLRCWEZLS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8068  -17.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057  -18.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205  -18.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370  -18.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340  -17.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187  -16.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895  -18.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360  -18.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835  -18.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955  -19.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025  -19.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520  -18.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470  -16.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629  -17.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438  -16.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3759  -16.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920  -17.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0919  -18.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070  -18.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210  -18.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5152  -17.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7994  -16.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927  -16.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162  -16.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006  -15.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873  -16.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716  -15.7351    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  2  7  1  0
  4 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 22 23  1  0
  6 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4759461

   ---

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: 371.37

Molecular Weight (Monoisotopic): 371.1394

AlogP: 2.30

#Rotatable Bonds: 7

Polar Surface Area: 116.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 4.69

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.63

References

1. Yu F,Zhu C,Xie Q,Wang Y.  (2020)  Adenosine A Receptor Antagonists for Cancer Immunotherapy.,  63  (21): [PMID:32667814] [10.1021/acs.jmedchem.0c00237]

Source

Source(1):

• Scientific Literature