4-(4-Methyl-1,4-diazepan-1-yl)-N-neopentylpyrimidin-2-amine Bis(2,2,2-trifluoroacetate)

ID: ALA4543119

Chembl Id: CHEMBL4543119

PubChem CID: 155552060

Max Phase: Preclinical

Molecular Formula: C19H29F6N5O4

Molecular Weight: 277.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCCN(c2ccnc(NCC(C)(C)C)n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

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

Standard InChI Key:  OPBVCSJIFBNFSY-UHFFFAOYSA-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: 2.08

#Rotatable Bonds: 3

Polar Surface Area: 44.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.43

CX LogP: 2.43

CX LogD: 1.31

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -1.74

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