2-[6-amino-4-(trifluoromethyl)-3-pyridyl]-N-(3-methoxypropyl)-4-morpholino-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ID: ALA4647790

PubChem CID: 156021291

Max Phase: Preclinical

Molecular Formula: C21H24F3N7O3

Molecular Weight: 479.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCCNC(=O)c1cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn2c1

Standard InChI:  InChI=1S/C21H24F3N7O3/c1-33-6-2-3-26-20(32)13-9-16-19(30-4-7-34-8-5-30)28-18(29-31(16)12-13)14-11-27-17(25)10-15(14)21(22,23)24/h9-12H,2-8H2,1H3,(H2,25,27)(H,26,32)

Standard InChI Key:  NADXNWLOCVITTL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.1754  -14.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8876  -14.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5959  -14.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5959  -15.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8901  -15.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3030  -15.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0143  -15.4391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.3030  -16.6658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.0143  -16.2569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.3081  -14.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.2177  -13.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0355  -13.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4443  -12.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2621  -12.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6668  -11.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4846  -11.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2177  -14.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0181  -12.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3110  -11.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3110  -10.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0181  -10.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7253  -10.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7252  -11.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  2  0
 14 29  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 29 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4647790

   ---

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: 479.46

Molecular Weight (Monoisotopic): 479.1893

AlogP: 2.00

#Rotatable Bonds: 7

Polar Surface Area: 119.90

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.11

CX LogP: 2.28

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.31

References

1. Xiang HY, Chen YH, Wang Y, Zhang X, Ding J, Meng LH, Yang CH..  (2020)  Design, synthesis and antiproliferative activity evaluation of a series of pyrrolo[2,1-f][1,2,4]triazine derivatives.,  30  (12): [PMID:32317209] [10.1016/j.bmcl.2020.127194]

Source

Source(1):

• Scientific Literature