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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: 1423719-30-5, Bi 1015550, Bi-1015550, Nerandomilast [inn], I5dgt51ib8, Schembl25606332

Molecular Formula

C₂₀H₂₅ClN₆O₂S

Molecular Weight

449.0 g/mol

InChI Key

UHYCLWAANUGUMN-SSEXGKCCSA-N

FDA UNII

I5DGT51IB8

1 2D Structure

Nerandomilast

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

2.1.2 InChI

InChI=1S/C20H25ClN6O2S/c21-14-10-22-17(23-11-14)13-2-7-27(8-3-13)19-24-15-4-9-30(29)16(15)18(25-19)26-20(12-28)5-1-6-20/h10-11,13,28H,1-9,12H2,(H,24,25,26)/t30-/m1/s1

2.1.3 InChI Key

UHYCLWAANUGUMN-SSEXGKCCSA-N

2.2 Other Identifiers

2.2.1 UNII

I5DGT51IB8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (1-(((5r)-2-(4-(5-chloropyrimidin-2-yl)piperidin-1-yl)-5-oxo-6,7-dihydrothieno(3,2-d)pyrimidin-4-yl)amino)cyclobutyl)methanol

2. Bi 1015550

2.3.2 Depositor-Supplied Synonyms

1. 1423719-30-5

2. Bi 1015550

3. Bi-1015550

4. Nerandomilast [inn]

5. I5dgt51ib8

6. Schembl25606332

7. Gtpl12518

8. Glxc-27143

9. Ex-a7747

10. Da-61644

11. Bi1015550

12. Hy-153192

13. Cs-0654251

14. Bi-1015550?

15. (r)-2-(4-(5-chloropyrimidin-2-yl)piperidin-1-yl)-4-((1-(hydroxymethyl)cyclobutyl)amino)-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide

16. [1-[[(5r)-2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

17. 1-[[(5r)-2-[4-(5-chloro-2-pyrimidinyl)-1-piperidinyl]-6,7-dihydro-5-oxidothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutanemethanol

18. Cyclobutanemethanol, 1-[[(5r)-2-[4-(5-chloro-2-pyrimidinyl)-1-piperidinyl]-6,7-dihydro-5-oxidothieno[3,2-d]pyrimidin-4-yl]amino]-

2.4 Create Date

2023-01-03

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₅ClN₆O₂S
Molecular Weight	449.0 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	123
Heavy Atom Count	30
Formal Charge	0
Complexity	624
Isotope Atom Count	0
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