Ibrutinib deacryloylpiperidine

CAT: 0127-BUP17973Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP17973Size:200 mg

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CAS Number

330786-24-8

Synonyms

IBT4A, 5- (4-phenoxyphenyl) -7H-pyrrolo[2,3-d]pyriMidin-4-ylaMine

Purity

=98%

Smiles

Nc1ncnc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c12

Chemical Information

3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine

CAS Number	330786-24-8
PubChem CID	22346757
IUPAC Name	3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
Molecular Formula	C17H13N5O
Molecular Weight	303.32
XLogP	3
Topological Polar Surface Area	89.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	381

SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=C4C(=NC=NC4=NN3)N

InChI

InChI=1S/C17H13N5O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21,22)

InChIKey

YYVUOZULIDAKRN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 330786-24-8

CID: 22346757

Formula: C17H13N5O

MW: 303.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	303.32
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	303.11201006
Monoisotopic Mass	303.11201006
Topological Polar Surface Area	89.7 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	381
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
Compound Is Canonicalized	Yes

Catalog	Name
OR1029554-01	Ibrutinib
BUP15079-01	Ibrutinib
OR1007264-01	Ibrutinib Impurity 28 (Ibrutinib Impurity)
OR1005881	Ibrutinib Impurity 15 (Ibrutinib Impurity)
BUP03365-01	N-piperidine Ibrutinib
BUP04359-01	N-piperidine Ibrutinib hydrochloride
OR1005878	1-Butyl-3- (4-phenoxyphenyl) -1H-pyrazolo[3,4-d]pyrimidin-4-amine (Ibrutinib Impurity)
OR1005842	1-Isopropyl-3- (4-phenoxyphenyl) -1H-pyrazolo[3,4-d]pyrimidin-4-amine (Ibrutinib Impurity)
OR1005454	(S) -1- ((R) -1-Acryloylpiperidin-3-yl) -4-amino-3- (4-phenoxyphenyl) -1H-pyrazolo[3,4-d]pyrimidine 1-oxide (Ibrutinib Impurity)
OR1005429	1- (4- (4-Amino-3- (4-phenoxyphenyl) -1H-pyrazolo[3,4-d]pyrimidin-1-yl) piperidin-1-yl) prop-2-en-1-one (Ibrutinib Impurity)

Catalog	Name
T8636	Ibrutinib deacryloylpiperidine
HY-10997-01	Ibrutinib