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

ID: ALA5220481

PubChem CID: 118000155

Max Phase: Preclinical

Molecular Formula: C17H21N7O2

Molecular Weight: 355.40

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@H]2C3)cn1

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

Standard InChI Key:  WLHXVOYGBREFJO-GFCCVEGCSA-N

Molfile:  

 
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    0.2118   -1.4506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6366   -2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6224    0.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 27  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA5220481

   (R)-5-(4-Morpholino-5a,6,8,9-tetrahydro-5H-pyrimido[5',4':4,5]pyrrolo[2,1-c][1,4]oxazin-2-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: 6.25

CX LogP: 1.44

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.80

Np Likeness Score: -0.95

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