1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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)/t25-/m1/s1

2.1.3 InChI Key

LCFFREMLXLZNHE-RUZDIDTESA-N

2.1.4 Canonical SMILES

CC(C)(C=C(C#N)C(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N6CCN(CC6)C7COC7

2.1.5 Isomeric SMILES

CC(C)(C=C(C#N)C(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N6CCN(CC6)C7COC7

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

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

2. F76957

2.3 Create Date

2016-02-23

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	665.32381433 g/mol
Monoisotopic Mass	665.32381433 g/mol
Topological Polar Surface Area	139 Å²
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	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

Prn1008

Prn1008

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