1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine

2.1.2 InChI

InChI=1S/C21H25N7.C4H6O6/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17;5-1(3(7)8)2(6)4(9)10/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)/b9-8+;/t;1-,2-/m.0/s1

2.1.3 InChI Key

KGWWHPZQLVVAPT-PCWHHUEVSA-N

2.1.4 Canonical SMILES

CC1=CC(=NN1)NC2=CC(=NC(=N2)C=CC3=CC=CC=C3)N4CCN(CC4)C.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

CC1=CC(=NN1)NC2=CC(=NC(=N2)/C=C/C3=CC=CC=C3)N4CCN(CC4)C.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1291074-87-7

2. Enmd-2076 Tartrate

3. Enmd-2076 L-(+)-tartaric Acid

4. (2s,3s)-2,3-dihydroxybutanedioic Acid;6-(4-methylpiperazin-1-yl)-n-(5-methyl-1h-pyrazol-3-yl)-2-[(e)-2-phenylethenyl]pyrimidin-4-amine

5. Schembl23535026

6. Dtxsid90735339

7. Enmd 2076;enmd2076

8. Cs-0210

9. As-76232

10. Hy-10987

11. A4129

12. (2s,3s)-2,3-dihydroxybutanedioic Acid--6-(4-methylpiperazin-1-yl)-n-(5-methyl-1h-pyrazol-3-yl)-2-[(e)-2-phenylethenyl]pyrimidin-4-amine (1/1)

2.3 Create Date

2012-11-27

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₁N₇O₆
Molecular Weight	525.6 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	525.23358173 g/mol
Monoisotopic Mass	525.23358173 g/mol
Topological Polar Surface Area	188 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	633
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

ENMD-2076 (Tartrate)

ENMD-2076 (Tartrate)

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