KER-047

Synopsis, Chemistry

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Also known as: 8dlp7xk3vh, Ker047, 2248154-85-8, Ker-047, Quinoline, 7-fluoro-6-methoxy-4-(6-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-, Unii-8dlp7xk3vh

Molecular Formula

C₂₆H₃₀FN₇O

Molecular Weight

475.6 g/mol

InChI Key

UYQADNMBNQEQQG-UHFFFAOYSA-N

FDA UNII

8DLP7XK3VH

1 2D Structure

KER-047

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

2.1.2 InChI

InChI=1S/C26H30FN7O/c1-31-9-11-33(12-10-31)18-4-7-32(8-5-18)19-15-29-26-22(16-30-34(26)17-19)20-3-6-28-24-14-23(27)25(35-2)13-21(20)24/h3,6,13-18H,4-5,7-12H2,1-2H3

2.1.3 InChI Key

UYQADNMBNQEQQG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)C2CCN(CC2)C3=CN4C(=C(C=N4)C5=C6C=C(C(=CC6=NC=C5)F)OC)N=C3

2.2 Other Identifiers

2.2.1 UNII

8DLP7XK3VH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 8dlp7xk3vh

2. Ker047

3. 2248154-85-8

4. Ker-047

5. Quinoline, 7-fluoro-6-methoxy-4-(6-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)pyrazolo(1,5-a)pyrimidin-3-yl)-

6. Unii-8dlp7xk3vh

7. Schembl22027704

8. Ex-a4395

9. Hy-136773

10. Cs-0133581

2.4 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₀FN₇O
Molecular Weight	475.6 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	475.24958677 g/mol
Monoisotopic Mass	475.24958677 g/mol
Topological Polar Surface Area	62 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	701
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