1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-[(2S)-1-[[6-(4,6-dideuterio-2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

2.1.2 InChI

InChI=1S/C22H21N7O/c1-13(16-4-3-5-17-18(22(23)30)6-7-24-21(16)17)9-27-20-8-19(28-12-29-20)15-10-25-14(2)26-11-15/h3-8,10-13H,9H2,1-2H3,(H2,23,30)(H,27,28,29)/t13-/m1/s1/i10D,11D

2.1.3 InChI Key

VVBJVVDVLYCIOI-PWIXWOBGSA-N

2.1.4 Canonical SMILES

CC1=NC=C(C=N1)C2=CC(=NC=N2)NCC(C)C3=CC=CC4=C(C=CN=C43)C(=O)N

2.1.5 Isomeric SMILES

[2H]C1=C(C(=NC(=N1)C)[2H])C2=CC(=NC=N2)NC[C@@H](C)C3=CC=CC4=C(C=CN=C43)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl17874686

2. Bcp29319

3. Hy-103709s

4. 1562396-65-9

5. Cs-0034473

6. Vx 984; Vx984; M9831; M-9831; M 9831

2.3 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₁N₇O
Molecular Weight	401.5 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	401.19331181 g/mol
Monoisotopic Mass	401.19331181 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	568
Isotope Atom Count	2
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

M9831

M9831

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