2-Methyl-1-(2-(5-methyl-2-((4-morpholinophenyl)amino)pyrimidin-4-yl)-6,7-dihydrofuro[3,2-c]pyridin-5(4H)-yl)propan-1-one

ID: ALA4524537

PubChem CID: 72202825

Max Phase: Preclinical

Molecular Formula: C26H31N5O3

Molecular Weight: 461.57

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H31N5O3/c1-17(2)25(32)31-9-8-22-19(16-31)14-23(34-22)24-18(3)15-27-26(29-24)28-20-4-6-21(7-5-20)30-10-12-33-13-11-30/h4-7,14-15,17H,8-13,16H2,1-3H3,(H,27,28,29)

Standard InChI Key:  PVKVZMYRWLFHQT-UHFFFAOYSA-N

Molfile:  

 
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   35.3864  -12.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3864  -11.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0958  -11.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.0873  -10.4310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.4981  -11.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3159  -11.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7290  -10.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.3140   -9.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4901   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9699  -12.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2574  -12.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9710  -13.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.5462  -12.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
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 20 24  1  0
  2 30  1  0
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 31 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524537

   2-methyl-1-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]propan-1-one

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: 461.57

Molecular Weight (Monoisotopic): 461.2427

AlogP: 4.17

#Rotatable Bonds: 5

Polar Surface Area: 83.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.30

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.61

Np Likeness Score: -1.41

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