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

ID: ALA4646573

PubChem CID: 156019685

Max Phase: Preclinical

Molecular Formula: C21H24F3N7O2

Molecular Weight: 463.46

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H24F3N7O2/c1-3-29(4-2)20(32)13-9-16-19(30-5-7-33-8-6-30)27-18(28-31(16)12-13)14-11-26-17(25)10-15(14)21(22,23)24/h9-12H,3-8H2,1-2H3,(H2,25,26)

Standard InChI Key:  SRLJNLWAHPRZNG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.1624   -5.5359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8746   -5.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5829   -5.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5829   -6.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8771   -6.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4553   -6.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2941   -6.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0013   -6.3589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2941   -7.5856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2006   -4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0183   -4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4272   -3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7917   -3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2006   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2006   -5.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0051   -3.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2980   -2.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2980   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0051   -1.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7122   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7122   -2.6683    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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  6  5  2  0
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 14 28  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 28 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4646573

   ---

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: 2.71

#Rotatable Bonds: 5

Polar Surface Area: 101.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.11

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -1.51

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