1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[2-[[2-[2-hydroxyethyl(methyl)amino]pyridin-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2.1.2 InChI

InChI=1S/C22H23FN8O/c1-30(8-9-32)20-11-18(2-5-25-20)28-22-26-6-3-19(29-22)16-10-15(12-24)21(27-13-16)31-7-4-17(23)14-31/h2-3,5-6,10-11,13,17,32H,4,7-9,14H2,1H3,(H,25,26,28,29)/t17-/m0/s1

2.1.3 InChI Key

DTVMGWZBDSGYJR-KRWDZBQOSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl3928858

2. Schembl15972278

3. Bdbm246004

4. Us9433622, Dmx- 101

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃FN₈O
Molecular Weight	434.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	114
Heavy Atom Count	32
Formal Charge	0
Complexity	647
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

DMX-101

DMX-101

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