PRN-1008

CAT: 0926-ANC59677-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-ANC59677-01Size:5 mg

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CAS Number

1575596-77-8

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

Molecular Formula

C36H40FN9O3

Molecular Weight

665.8 g/mol

Controlled

Chemical Information

(S,E)-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

CAS Number	1575596-77-8
PubChem CID	73388819
IUPAC Name	(E)-2-[(3S)-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
Molecular Formula	C36H40FN9O3
Molecular Weight	665.8
XLogP	3.4
Topological Polar Surface Area	139
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Heavy Atom Count	49
Formal Charge	0
Complexity	1230

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

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-/m0/s1

InChIKey

LCFFREMLXLZNHE-GRBCXPRBSA-N

Chemical Structure

2D Structure

CAS: 1575596-77-8

CID: 73388819

Formula: C36H40FN9O3

MW: 665.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	665.8
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	665.32381433
Monoisotopic Mass	665.32381433
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	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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