5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{3-fluoro-5-[(S-methylsulfonodiimidoyl)methyl]phenyl}pyrimidin-2-amine

ID: ALA4762845

Cas Number: 1610408-97-3

PubChem CID: 139593425

Product Number: E610134, Order Now?

Max Phase: Preclinical

Molecular Formula: C19H18F2N4O2S

Molecular Weight: 404.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(F)ccc1-c1cc(Nc2cc(C[S@@](C)(=N)=O)ccn2)ncc1F

Standard InChI:  InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)/t28-/m0/s1

Standard InChI Key:  YZCUMZWULWOUMD-NDEPHWFRSA-N

Molfile:  

 
     RDKit          2D

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   14.9510  -11.3174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3633  -10.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409  -10.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396  -11.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9546  -11.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710  -11.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6682  -10.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9527  -10.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9474   -9.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -8.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -8.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9440   -7.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2283   -8.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340   -8.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404   -6.7869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777   -9.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   -8.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3862  -11.7348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1001  -11.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8119  -11.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5253  -11.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244  -10.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8042  -10.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0937  -10.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402  -11.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6692  -11.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5262  -10.0841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  7 19  1  0
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  2 26  1  6
  2 27  1  0
  4 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762845

   enitociclib

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: 404.44

Molecular Weight (Monoisotopic): 404.1119

AlogP: 4.35

#Rotatable Bonds: 6

Polar Surface Area: 87.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.52

CX Basic pKa: 4.46

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.93

References

1. Mäder P,Kattner L.  (2020)  Sulfoximines as Rising Stars in Modern Drug Discovery? Current Status and Perspective on an Emerging Functional Group in Medicinal Chemistry.,  63  (23.0): [PMID:32870008] [10.1021/acs.jmedchem.0c00960]

Source

Source(1):

• Scientific Literature