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Chemistry

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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

NX-5948
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 Weight 807.0 g/mol
Molecular Formula C42H54N12O5
XLogP32.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area202
Heavy Atom Count59
Formal Charge0
Complexity1500
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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