Tildacerfont

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[5-chloro-4-(2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1,3-thiazol-2-yl]morpholine

2.1.2 InChI

InChI=1S/C20H26ClN5OS/c1-5-14(6-2)15-11-12(3)22-19-16(13(4)24-26(15)19)17-18(21)28-20(23-17)25-7-9-27-10-8-25/h11,14H,5-10H2,1-4H3

2.1.3 InChI Key

CLKXPWDYEYIPFS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(CC)C1=CC(=NC2=C(C(=NN12)C)C3=C(SC(=N3)N4CCOCC4)Cl)C

2.2 Other Identifiers

2.2.1 UNII

09QCEV5481

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Tildacerfont [inn]

2. 09qcev5481

3. Unii-09qcev5481

4. 3-(5-chloro-2-morpholin-4-yl-thiazol-4-yl)-7-(1-ethyl-propyl)-2,5-dimethyl-pyrazolo(1,5-a)pyrimidine

5. 3-(5-chloro-2-morpholin-4-yl-thiazol-4-yl)-7-(1-ethyl-propyl)-2,5-dimethylpyrazolo(1,5-a)pyrimidine

6. Pyrazolo(1,5-a)pyrimidine, 3-(4-chloro-2-(4-morpholinyl)-5-thiazolyl)-7-(1-ethylpropyl)-2,5-dimethyl-pyrazolo(1,3-a)pyrimidine

2.4 Create Date

2018-08-16

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₆ClN₅OS
Molecular Weight	420.0 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	419.1546593 g/mol
Monoisotopic Mass	419.1546593 g/mol
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	521
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

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