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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 2243882-74-6, Schembl23298351, Ex-a5145, Ms-29492, Hy-147054, F78350

Molecular Formula

C₂₆H₂₈Cl₂N₆O

Molecular Weight

511.4 g/mol

InChI Key

VWHNEYAANMETIA-UHFFFAOYSA-N

1 2D Structure

Debio 0123

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(2,6-dichlorophenyl)-8-methyl-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-pyrimido[4,5-d]pyrimidin-5-one

2.1.2 InChI

InChI=1S/C26H28Cl2N6O/c1-16-13-18(7-8-19(16)17-9-11-32(2)12-10-17)30-26-29-14-20-24(31-26)33(3)15-34(25(20)35)23-21(27)5-4-6-22(23)28/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,29,30,31)

2.1.3 InChI Key

VWHNEYAANMETIA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)NC2=NC=C3C(=N2)N(CN(C3=O)C4=C(C=CC=C4Cl)Cl)C)C5CCN(CC5)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2243882-74-6

2. Schembl23298351

3. Ex-a5145

4. Ms-29492

5. Hy-147054

6. F78350

2.3 Create Date

2020-08-13

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₈Cl₂N₆O
Molecular Weight	511.4 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	64.6
Heavy Atom Count	35
Formal Charge	0
Complexity	727
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