[3H]-(R)-4-[3-(Dimethylamino)pyrrolidin-1-yl]-N-neopentylpyrimidin-2-amine Bis(2,2,2-trifluoroacetate)

ID: ALA4515149

Chembl Id: CHEMBL4515149

PubChem CID: 155539458

Max Phase: Preclinical

Molecular Formula: C19H29F6N5O4

Molecular Weight: 277.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]C([3H])([3H])N(C)[C@@H]1CCN(c2ccnc(NCC(C)(C)C)n2)C1

Standard InChI:  InChI=1S/C15H27N5.2C2HF3O2/c1-15(2,3)11-17-14-16-8-6-13(18-14)20-9-7-12(10-20)19(4)5;2*3-2(4,5)1(6)7/h6,8,12H,7,9-11H2,1-5H3,(H,16,17,18);2*(H,6,7)/t12-;;/m1../s1/i4T3;;

Standard InChI Key:  YLADWDQDWRZBRE-TVHZOBGGSA-N

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: 277.42

Molecular Weight (Monoisotopic): 277.2266

AlogP: 2.07

#Rotatable Bonds: 4

Polar Surface Area: 44.29

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.09

CX LogP: 2.49

CX LogD: 0.66

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -1.72

References

1. Bartole E, Littmann T, Tanaka M, Ozawa T, Buschauer A, Bernhardt G..  (2019)  [³H]UR-DEBa176: A 2,4-Diaminopyrimidine-Type Radioligand Enabling Binding Studies at the Human, Mouse, and Rat Histamine H₄ Receptors.,  62  (17): [PMID:31469288] [10.1021/acs.jmedchem.9b01342]

Source

Source(1):

• Scientific Literature