N-(4-(1H-tetrazol-5-yl)phenyl)-4-isopropoxy-5-methylpyrimidin-2-amine

ID: ALA4516559

PubChem CID: 155540190

Max Phase: Preclinical

Molecular Formula: C15H17N7O

Molecular Weight: 311.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(Nc2ccc(-c3nnn[nH]3)cc2)nc1OC(C)C

Standard InChI:  InChI=1S/C15H17N7O/c1-9(2)23-14-10(3)8-16-15(18-14)17-12-6-4-11(5-7-12)13-19-21-22-20-13/h4-9H,1-3H3,(H,16,17,18)(H,19,20,21,22)

Standard InChI Key:  IMTMUIGEYABQPF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.7626  -16.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615  -17.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695  -17.6259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792  -17.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763  -16.3938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677  -15.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875  -17.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946  -17.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996  -17.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062  -17.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054  -16.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920  -15.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884  -16.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101  -15.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576  -16.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -15.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920  -14.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7932  -15.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653  -15.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718  -14.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693  -13.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807  -15.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548  -15.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
 11 14  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  1 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4516559

   ---

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: 311.35

Molecular Weight (Monoisotopic): 311.1495

AlogP: 2.50

#Rotatable Bonds: 5

Polar Surface Area: 101.50

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.36

CX Basic pKa: 2.66

CX LogP: 3.01

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -1.88

References

1. Zhang J, Wang S, Ba Y, Xu Z..  (2019)  Tetrazole hybrids with potential anticancer activity.,  178  [PMID:31200236] [10.1016/j.ejmech.2019.05.071]

Source

Source(1):

• Scientific Literature