4-(cyclopentyl(3-fluorobenzyl)amino)-6-morpholino-1,3,5-triazine-2-carbonitrile

ID: ALA4547962

PubChem CID: 155554135

Max Phase: Preclinical

Molecular Formula: C20H23FN6O

Molecular Weight: 382.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1nc(N2CCOCC2)nc(N(Cc2cccc(F)c2)C2CCCC2)n1

Standard InChI:  InChI=1S/C20H23FN6O/c21-16-5-3-4-15(12-16)14-27(17-6-1-2-7-17)20-24-18(13-22)23-19(25-20)26-8-10-28-11-9-26/h3-5,12,17H,1-2,6-11,14H2

Standard InChI Key:  QXQTZXHAPZXNBW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   26.1254   -9.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8306  -10.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5359   -9.9507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5359   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8306   -8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2430  -10.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2387  -11.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9450  -11.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6542  -11.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6528  -10.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9459   -9.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3597   -9.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0665   -9.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9434  -12.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2349  -12.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6503  -12.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7378  -13.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5368  -13.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9468  -13.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4011  -12.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2333  -13.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5236  -14.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5217  -14.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2291  -15.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9400  -14.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9384  -14.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6483  -15.2578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  3  1  0
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  4  5  1  0
  5  6  1  0
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  7  8  2  0
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 13 14  3  0
  9 15  1  0
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 22 23  2  0
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 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547962

   ---

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: 382.44

Molecular Weight (Monoisotopic): 382.1917

AlogP: 2.67

#Rotatable Bonds: 5

Polar Surface Area: 78.17

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.59

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.79

Np Likeness Score: -1.89

References

1. Meanwell NA..  (2018)  Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design.,  61  (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788]

Source

Source(1):

• Scientific Literature