CAS 212844-53-6|6-((3-chloro)anilino)-2-(isopropyl-2-hydroxyethylamino)-9-isopropylpurine|Purv|Purvalanol A|purvalanol A|(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-met...

General Information

Structure

Molecular Formula

C₁₉H₂₅ClN₆O

Molecular Mass

388.8944

Exact Mass

388.17783713

Charge

InChI

InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

InChIKey

PMXCMJLOPOFPBT-HNNXBMFYSA-N

Canonic Smiles

OC[C@@H](C(C)C)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C

Isomeric Smiles

Clc1cc(ccc1)Nc1c2ncn(c2nc(n1)N[C@H](C(C)C)CO)C(C)C

Calculated Properties

JChem

Acid pKa

13.922217

H Acceptors

H Donor

LogD (pH = 5.5)

4.102538

LogD (pH = 7.4)

4.1044507

Log P

4.104475

Molar Refractivity

109.1005

Polarizability

41.208828

Polar Surface Area

87.89

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.91

LOG S

-3.84

Solubility (Water)

5.57e-02 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

6-((3-chloro)anilino)-2-(isopropyl-2-hydroxyethylamino)-9-isopropylpurinePurvPurvalanol A2-(1R-Isopropyl-2-hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurineNG-60Purvalanol A

IUPAC Traditional name

purvalanol A

IUPAC name

(2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol

Names and Identifiers

Registration numbers

PubChem CID

456214

CAS Number

212844-53-6

PubChem SID

4650648824898543160967732