3-(2-(5-Methyl-2-((4-morpholinophenyl)amino)pyrimidin-4-yl)-6,7-dihydro-furo[3,2-c]pyridin-5(4H)-yl)-3-oxopropanenitrile

ID: ALA4590082

Chembl Id: CHEMBL4590082

PubChem CID: 72202249

Max Phase: Preclinical

Molecular Formula: C25H26N6O3

Molecular Weight: 458.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2

Standard InChI:  InChI=1S/C25H26N6O3/c1-17-15-27-25(28-19-2-4-20(5-3-19)30-10-12-33-13-11-30)29-24(17)22-14-18-16-31(23(32)6-8-26)9-7-21(18)34-22/h2-5,14-15H,6-7,9-13,16H2,1H3,(H,27,28,29)

Standard InChI Key:  QOEGOFYHVBZIQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4590082

   3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile

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: 458.52

Molecular Weight (Monoisotopic): 458.2066

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 107.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.14

CX Basic pKa: 2.30

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: -1.53

References

1. Wang Y, Huang W, Xin M, Chen P, Gui L, Zhao X, Zhu X, Luo H, Cong X, Wang J, Liu F..  (2019)  Discovery of potent anti-inflammatory 4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl) pyrimidin-2-amines for use as Janus kinase inhibitors.,  27  (12): [PMID:30926315] [10.1016/j.bmc.2019.03.048]

Source

Source(1):

• Scientific Literature