1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

2.1.2 InChI

InChI=1S/C19H23IN6O2S/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24)

2.1.3 InChI Key

UYODNJZBUUEXPC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)CNCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N

2.2 Other Identifiers

2.2.1 UNII

447591A1PU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Icapamespib [inn]

2. Pu-hz151

3. 1000999-96-1

4. 447591a1pu

5. 9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine

6. 9h-purine-9-ethanamine, 6-amino-n-(2,2-dimethylpropyl)-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-

7. Chembl4650317

8. Schembl11980436

9. Unii-447591a1pu

10. Pu-hz-151

11. Ex-a6060

12. Icapamespib (synonyms: Pu-hz151)

13. Hy-137441

14. Cs-0138643

15. Q27258716

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₃IN₆O₂S
Molecular Weight	526.4 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	526.06479 g/mol
Monoisotopic Mass	526.06479 g/mol
Topological Polar Surface Area	125 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	555
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Icapamespib

Icapamespib

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