4-Butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

ID: ALA3814340

Chembl Id: CHEMBL3814340

PubChem CID: 25110819

Max Phase: Preclinical

Molecular Formula: C15H17N5

Molecular Weight: 267.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1cc(-c2c[nH]c3ncccc23)nc(N)n1

Standard InChI:  InChI=1S/C15H17N5/c1-2-3-5-10-8-13(20-15(16)19-10)12-9-18-14-11(12)6-4-7-17-14/h4,6-9H,2-3,5H2,1H3,(H,17,18)(H2,16,19,20)

Standard InChI Key:  JPZHGBZYRNZXPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3814340

   4-Butyl-6-(1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyrimidin-2-Amine

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: 267.34

Molecular Weight (Monoisotopic): 267.1484

AlogP: 2.94

#Rotatable Bonds: 4

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.28

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -0.81

References

1. Wucherer-Plietker M, Merkul E, Müller TJ, Esdar C, Knöchel T, Heinrich T, Buchstaller HP, Greiner H, Dorsch D, Finsinger D, Calderini M, Bruge D, Grädler U..  (2016)  Discovery of novel 7-azaindoles as PDK1 inhibitors.,  26  (13): [PMID:27217002] [10.1016/j.bmcl.2016.05.005]

Source

Source(1):

• Scientific Literature