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

ID: ALA4585022

PubChem CID: 155562235

Max Phase: Preclinical

Molecular Formula: C18H22N8O

Molecular Weight: 366.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1nc(N2CCOCC2)nc(N(Cc2ccncn2)C2CCCC2)n1

Standard InChI:  InChI=1S/C18H22N8O/c19-11-16-22-17(25-7-9-27-10-8-25)24-18(23-16)26(15-3-1-2-4-15)12-14-5-6-20-13-21-14/h5-6,13,15H,1-4,7-10,12H2

Standard InChI Key:  SIYUTFCZRAHSMQ-UHFFFAOYSA-N

Molfile:  

 
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   27.2480  -19.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532  -19.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6585  -19.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6585  -18.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532  -17.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3656  -19.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3613  -20.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0676  -20.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7769  -20.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7754  -19.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0686  -19.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4823  -19.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1891  -18.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0660  -21.4636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3575  -21.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8604  -22.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6594  -22.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0694  -22.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5237  -21.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3559  -22.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6462  -23.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6443  -23.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3517  -24.3212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0626  -23.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0610  -23.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4585022

   ---

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: 366.43

Molecular Weight (Monoisotopic): 366.1917

AlogP: 1.32

#Rotatable Bonds: 5

Polar Surface Area: 103.95

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.59

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -1.75

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