5-[(5aR)-2-morpholino-5a,6,8,9-tetrahydro-5H-pyrimido[1,2]pyrrolo[4,5-a][1,4]oxazin-4-yl]pyrimidin-2-amine

ID: ALA5221080

PubChem CID: 118000151

Max Phase: Preclinical

Molecular Formula: C17H21N7O2

Molecular Weight: 355.40

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1

Standard InChI:  InChI=1S/C17H21N7O2/c18-16-19-8-11(9-20-16)14-13-7-12-10-26-6-3-24(12)15(13)22-17(21-14)23-1-4-25-5-2-23/h8-9,12H,1-7,10H2,(H2,18,19,20)/t12-/m1/s1

Standard InChI Key:  KDKHUZABTIJMDY-GFCCVEGCSA-N

Molfile:  

 
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   -0.8517   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -1.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6723   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2659   -0.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -2.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5221080

   (R)-5-(2-Morpholino-5a,6,8,9-tetrahydro-5H-pyrimido[5',4':4,5]pyrrolo[2,1-c][1,4]oxazin-4-yl)pyrimidin-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 355.40

Molecular Weight (Monoisotopic): 355.1757

AlogP: 0.11

#Rotatable Bonds: 2

Polar Surface Area: 102.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.55

CX LogP: 1.16

CX LogD: 1.16

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -0.99

References

1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K..  (2022)  Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021).,  238  [PMID:35688004] [10.1016/j.ejmech.2022.114498]

Source

Source(1):

• Scientific Literature