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Chemistry

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Also known as: Chembl4291684, Jsh-009, 2247481-08-7, Tambiciclib [inn], Xdz7vk8cxc, Gfh009

Molecular Formula

C₂₅H₃₅ClN₆O₂S

Molecular Weight

519.1 g/mol

InChI Key

PGVNLOUNSPQGJP-LMDPOFIKSA-N

FDA UNII

XDZ7VK8CXC

1 2D Structure

Tambiciclib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]pyridin-4-yl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile

2.1.2 InChI

InChI=1S/C25H35ClN6O2S/c1-17(13-33-2)30-18-3-5-19(6-4-18)31-23-11-20(21(26)12-28-23)22-14-35-24(32-22)29-16-25(15-27)7-9-34-10-8-25/h11-12,14,17-19,30H,3-10,13,16H2,1-2H3,(H,28,31)(H,29,32)/t17-,18?,19?/m1/s1

2.1.3 InChI Key

PGVNLOUNSPQGJP-LMDPOFIKSA-N

2.2 Other Identifiers

2.2.1 UNII

XDZ7VK8CXC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Chembl4291684

2. Jsh-009

3. 2247481-08-7

4. Tambiciclib [inn]

5. Xdz7vk8cxc

6. Gfh009

7. Schembl21747508

8. Schembl23125451

9. Ex-a9179

10. Hy-x0009

11. Bdbm50466216

12. Cs-0007936

13. 2h-pyran-4-carbonitrile, 4-(((4-(5-chloro-2-((trans-4-(((1r)-2-methoxy-1-methylethyl)amino)cyclohexyl)amino)-4-pyridinyl)-2-thiazolyl)amino)methyl)tetrahydro-

14. 4-(((4-(5-chloro-2-((trans-4-(((1r)-2-methoxy-1-methyl Ethyl)amino)cyclohexyl)amino)-4-pyridinyl)-2-thiazolyl)amino)methyl)tetrahydro-2h-pyran-4-carbonitrile

2.4 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₅ClN₆O₂S
Molecular Weight	519.1 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	132
Heavy Atom Count	35
Formal Charge	0
Complexity	697
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1