2-[(1S,2R)-1-Ethyl-2-hydroxypropylamino]-9-isopropyl-6-[(pyridin-3-ylmethyl)-amino]purine

ID: ALA1922219

Chembl Id: CHEMBL1922219

Cas Number: 660822-23-1

PubChem CID: 9842276

Max Phase: Preclinical

Molecular Formula: C19H27N7O

Molecular Weight: 369.47

Molecule Type: Small molecule

Names and Identifiers

Synonyms: CCT68127 | 660822-23-1|CCT068127|purin-2-yl)amino)pentan-2-ol|CHEMBL1922219|(2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol|(2R,3S)-3-((9-Isopropyl-6-((pyridin-3-ylmethyl)amino)-9H-purin-2-yl)amino)pentan-2-ol|SCHEMBL3336119|SCACHXWSWJBIHG-HIFRSBDPSA-N|CCT68127|BDBM50358213|(2R,3S)-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol|(2R,3S)-3-((9-Isopropyl-6-((pyridin-3-ylmethyl)amino)-9H-|(2R,3S)-3-((9-Isopropyl-6-((pyridin-3-ylmethyShow More⌵

Canonical SMILES:  CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O

Standard InChI:  InChI=1S/C19H27N7O/c1-5-15(13(4)27)23-19-24-17(21-10-14-7-6-8-20-9-14)16-18(25-19)26(11-22-16)12(2)3/h6-9,11-13,15,27H,5,10H2,1-4H3,(H2,21,23,24,25)/t13-,15+/m1/s1

Standard InChI Key:  SCACHXWSWJBIHG-HIFRSBDPSA-N

Alternative Forms

1. Parent:

   

   ALA1922219

   (2R,3S)-3-((9-Isopropyl-6-((pyridin-3-ylmethyl)amino)-9H-purin-2-yl)amino)pentan-2-ol

2. Alternative Forms:

   

   ALA1922219

   (2R,3S)-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol;2,2,2-trifluoroacetic acid

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: 369.47

Molecular Weight (Monoisotopic): 369.2277

AlogP: 2.99

#Rotatable Bonds: 8

Polar Surface Area: 100.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.35

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -0.92

References

1. Wilson SC, Atrash B, Barlow C, Eccles S, Fischer PM, Hayes A, Kelland L, Jackson W, Jarman M, Mirza A, Moreno J, Nutley BP, Raynaud FI, Sheldrake P, Walton M, Westwood R, Whittaker S, Workman P, McDonald E..  (2011)  Design, synthesis and biological evaluation of 6-pyridylmethylaminopurines as CDK inhibitors.,  19  (22): [PMID:21982796] [10.1016/j.bmc.2011.08.051]

2.  (2014)  Purine derivatives, 

3. Huang Z, Wang T, Wang C, Fan Y..  (2022)  CDK9 inhibitors in cancer research.,  13  (6.0): [PMID:35814933] [10.1039/d2md00040g]

Source

Source(2):

• Scientific Literature
• BindingDB Database