N4,N4,N6-trimethylpyrimidine-2,4,6-triamine

ID: ALA4532517

PubChem CID: 79006691

Max Phase: Preclinical

Molecular Formula: C7H13N5

Molecular Weight: 167.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1cc(N(C)C)nc(N)n1

Standard InChI:  InChI=1S/C7H13N5/c1-9-5-4-6(12(2)3)11-7(8)10-5/h4H,1-3H3,(H3,8,9,10,11)

Standard InChI Key:  BZNCVTVRCUWEKN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   15.6820   -2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6809   -3.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3890   -3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0986   -3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3872   -2.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8019   -2.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5112   -2.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9742   -2.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3888   -4.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6758   -5.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0928   -5.0124    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
  5  7  1  0
  7  8  1  0
  1  9  1  0
  3 10  1  0
 10 11  1  0
 10 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4532517

   4-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine

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: 167.22

Molecular Weight (Monoisotopic): 167.1171

AlogP: 0.17

#Rotatable Bonds: 2

Polar Surface Area: 67.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.09

CX LogP: 0.67

CX LogD: 0.50

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.66

Np Likeness Score: -1.45

References

1. Farand J, Kropf JE, Blomgren P, Xu J, Schmitt AC, Newby ZE, Wang T, Murakami E, Barauskas O, Sudhamsu J, Feng JY, Niedziela-Majka A, Schultz BE, Schwartz K, Viatchenko-Karpinski S, Kornyeyev D, Kashishian A, Fan P, Chen X, Lansdon EB, Ports MO, Currie KS, Watkins WJ, Notte GT..  (2020)  Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.,  11  (3): [PMID:32184970] [10.1021/acsmedchemlett.9b00420]

Source

Source(1):

• Scientific Literature