4-(1-(2-methoxyethyl)-1H-indol-3-yl)-N-((S)-piperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

ID: ALA4779588

PubChem CID: 162662821

Max Phase: Preclinical

Molecular Formula: C21H24F3N5O

Molecular Weight: 419.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccccc21

Standard InChI:  InChI=1S/C21H24F3N5O/c1-30-10-9-29-13-16(15-6-2-3-7-18(15)29)19-17(21(22,23)24)12-26-20(28-19)27-14-5-4-8-25-11-14/h2-3,6-7,12-14,25H,4-5,8-11H2,1H3,(H,26,27,28)/t14-/m0/s1

Standard InChI Key:  QMZHENYYIFYXKE-AWEZNQCLSA-N

Molfile:  

 
     RDKit          2D

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   34.5440  -20.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.2567  -19.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9717  -19.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9766  -20.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7637  -20.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.2454  -19.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559  -19.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.5082  -16.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6990  -16.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4525  -17.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0230  -21.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8306  -21.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0900  -22.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   38.1172  -19.5994    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.9486  -18.2250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   39.0778  -19.2245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.1415  -16.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3365  -16.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7824  -15.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9806  -16.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7289  -16.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2856  -17.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0939  -17.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 24  1  6
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 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779588

   ---

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: 419.45

Molecular Weight (Monoisotopic): 419.1933

AlogP: 3.93

#Rotatable Bonds: 6

Polar Surface Area: 64.00

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.40

CX LogP: 3.49

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.28

References

1.  (2019)  Inhibitors of cyclin-dependent kinase 7 (cdk7), 

Source

Source(1):

• Patent Bioactivity Data