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

ID: ALA4443126

Chembl Id: CHEMBL4443126

PubChem CID: 155516421

Max Phase: Preclinical

Molecular Formula: C18H27F6N5O4

Molecular Weight: 263.39

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H25N5.2C2HF3O2/c1-14(2,3)10-17-13-16-7-5-12(18-13)19-8-6-11(9-19)15-4;2*3-2(4,5)1(6)7/h5,7,11,15H,6,8-10H2,1-4H3,(H,16,17,18);2*(H,6,7)/t11-;;/m1../s1

Standard InChI Key:  NTQLSJGSTCMHOU-NVJADKKVSA-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: 263.39

Molecular Weight (Monoisotopic): 263.2110

AlogP: 1.73

#Rotatable Bonds: 4

Polar Surface Area: 53.08

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.59

CX LogP: 2.11

CX LogD: -0.20

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -1.45

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