N2,N6,9-trimethyl-9H-purine-2,6-diamine

ID: ALA5173725

Chembl Id: CHEMBL5173725

PubChem CID: 59906446

Max Phase: Preclinical

Molecular Formula: C8H12N6

Molecular Weight: 192.23

Names and Identifiers

Canonical SMILES:  CNc1nc(NC)c2ncn(C)c2n1

Standard InChI:  InChI=1S/C8H12N6/c1-9-6-5-7(14(3)4-11-5)13-8(10-2)12-6/h4H,1-3H3,(H2,9,10,12,13)

Standard InChI Key:  YFZMXDSHFHHAQH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173725

   2-N,6-N,9-trimethylpurine-2,6-diamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 192.23

Molecular Weight (Monoisotopic): 192.1123

AlogP: 0.45

#Rotatable Bonds: 2

Polar Surface Area: 67.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.44

CX LogP: 0.15

CX LogD: 0.14

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: -0.76

References

1. Nai F, Nachawati R, Zálešák F, Wang X, Li Y, Caflisch A..  (2022)  Fragment Ligands of the m⁶A-RNA Reader YTHDF2.,  13  (9.0): [PMID:36110386] [10.1021/acsmedchemlett.2c00303]

Source

Source(1):

• Scientific Literature