2-Amino-6-(2,2-dimethylbenzo[d][1,3]dioxol-5-yl)-4-(3-methyl-5-(4-methyl-1H-imidazol-1-yl)-1-phenyl-1H-pyrazol-4-yl)nicotinonitrile

ID: ALA3298190

PubChem CID: 90683016

Max Phase: Preclinical

Molecular Formula: C29H25N7O2

Molecular Weight: 503.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2c(-c3cc(-c4ccc5c(c4)OC(C)(C)O5)nc(N)c3C#N)c(C)nn2-c2ccccc2)cn1

Standard InChI:  InChI=1S/C29H25N7O2/c1-17-15-35(16-32-17)28-26(18(2)34-36(28)20-8-6-5-7-9-20)21-13-23(33-27(31)22(21)14-30)19-10-11-24-25(12-19)38-29(3,4)37-24/h5-13,15-16H,1-4H3,(H2,31,33)

Standard InChI Key:  USSDXIRBSDNRQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   13.0926   -6.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1947   -5.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0086   -5.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0685   -6.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 27  1  0
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 34 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3298190

   2-Amino-6-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-[3-methyl-5-(4-methylimidazol-1-yl)-1-phenylpyrazol-4-yl]pyridine-3-carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 503.57

Molecular Weight (Monoisotopic): 503.2070

AlogP: 5.37

#Rotatable Bonds: 4

Polar Surface Area: 116.80

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.72

CX LogP: 4.36

CX LogD: 4.35

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.26

References

1. Kalaria PN, Satasia SP, Avalani JR, Raval DK..  (2014)  Ultrasound-assisted one-pot four-component synthesis of novel 2-amino-3-cyanopyridine derivatives bearing 5-imidazopyrazole scaffold and their biological broadcast.,  83  [PMID:25010936] [10.1016/j.ejmech.2014.06.071]

Source

Source(1):

• Scientific Literature