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

ID: ALA4643948

PubChem CID: 156018200

Max Phase: Preclinical

Molecular Formula: C21H24F3N7O2

Molecular Weight: 463.46

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H24F3N7O2/c1-2-3-4-26-20(32)13-9-16-19(30-5-7-33-8-6-30)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:  KQGHRDLSIMEZJO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.6797  -15.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0952  -17.4909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8276  -13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0501  -13.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4590  -12.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0099  -15.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8103  -12.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1031  -12.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8103  -11.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 32  1  0
 28 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4643948

   ---

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: 463.46

Molecular Weight (Monoisotopic): 463.1944

AlogP: 2.76

#Rotatable Bonds: 6

Polar Surface Area: 110.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.11

CX LogP: 3.59

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

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