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Also known as: Nx-5948, 2649400-34-8, Btk-in, Schembl23484815, Gtpl12898, Ex-a7961

Molecular Formula

C₄₂H₅₄N₁₂O₅

Molecular Weight

807.0 g/mol

InChI Key

HPTPDBYCFHFWJG-CWTKIQHKSA-N

1 2D Structure

NX-5948

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[4-[1-[[1-[6-[[(3S)-2,6-dioxopiperidin-3-yl]carbamoyl]pyridin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

2.1.2 InChI

InChI=1S/C42H54N12O5/c1-50-21-22-54(42(50)59)32-3-2-16-53(26-32)35-24-45-37(38(43)56)39(48-35)46-30-6-4-28(5-7-30)29-14-17-51(18-15-29)25-27-12-19-52(20-13-27)31-8-9-33(44-23-31)40(57)47-34-10-11-36(55)49-41(34)58/h4-9,23-24,27,29,32,34H,2-3,10-22,25-26H2,1H3,(H2,43,56)(H,46,48)(H,47,57)(H,49,55,58)/t32-,34+/m1/s1

2.1.3 InChI Key

HPTPDBYCFHFWJG-CWTKIQHKSA-N

2.1.4 Canonical SMILES

CN1CCN(C1=O)C2CCCN(C2)C3=CN=C(C(=N3)NC4=CC=C(C=C4)C5CCN(CC5)CC6CCN(CC6)C7=CN=C(C=C7)C(=O)NC8CCC(=O)NC8=O)C(=O)N

2.1.5 Isomeric SMILES

CN1CCN(C1=O)[C@@H]2CCCN(C2)C3=CN=C(C(=N3)NC4=CC=C(C=C4)C5CCN(CC5)CC6CCN(CC6)C7=CN=C(C=C7)C(=O)N[C@H]8CCC(=O)NC8=O)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Nx-5948

2. 2649400-34-8

3. Btk-in

4. Schembl23484815

5. Gtpl12898

6. Ex-a7961

7. Nx5948

8. At41582

9. Compound 195 [wo2021113557a1]

10. Hy-153321

11. Cs-0676328

12. 3-((4-(1-((1-(6-(((s)-2,6-dioxopiperidin-3-yl)carbamoyl)pyridin-3-yl)piperidin-4-yl)methyl)piperidin-4-yl)phenyl)amino)-5-((r)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl)pyrazine-2-carboxamide

13. 3-[4-[1-[[1-[6-[[(3s)-2,6-dioxopiperidin-3-yl]carbamoyl]pyridin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-5-[(3r)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

2.3 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₅₄N₁₂O₅
Molecular Weight	807.0 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	202
Heavy Atom Count	59
Formal Charge	0
Complexity	1500
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1