CAS 1575596-29-0

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Also known as: 0975516wha, Prn-1008, (z)-, Unii-0975516wha, 1575596-30-3, 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (alphaz,3r)-, 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-.alpha.-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-.beta.-oxo-, (.alpha.z,3r)-

Molecular Formula

C₃₆H₄₀FN₉O₃

Molecular Weight

665.8 g/mol

InChI Key

LCFFREMLXLZNHE-IURUZKCNSA-N

FDA UNII

0975516WHA

1 2D Structure

CAS 1575596-29-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

2.1.2 InChI

InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18-/t25-/m1/s1

2.1.3 InChI Key

LCFFREMLXLZNHE-IURUZKCNSA-N

2.2 Other Identifiers

2.2.1 UNII

0975516WHA

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 0975516wha

2. Prn-1008, (z)-

3. Unii-0975516wha

4. 1575596-30-3

5. 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (alphaz,3r)-

6. 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-.alpha.-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-.beta.-oxo-, (.alpha.z,3r)-

7. Refchem:202867

8. 1-piperidinepropanenitrile, 3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-alpha-[2-methyl-2-[4-(3-oxetanyl)-1-piperazinyl]propylidene]-beta-oxo-, (alphaz,3r)-(aci)

9. 866-250-5

10. 1575596-29-0

11. Chembl5278880

12. Schembl15518202

13. Schembl30887622

2.4 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₄₀FN₉O₃
Molecular Weight	665.8 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	139
Heavy Atom Count	49
Formal Charge	0
Complexity	1230
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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