N-piperidine Ibrutinib

CAT: 0127-BUP03365-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03365-01Size:5 mg

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CAS Number

330785-90-5

Purity

=95%

Smiles

NC1=C2C(=NN(C2=NC=N1)C3CCNCC3)C4=CC=C(OC5=CC=CC=C5)C=C4

Chemical Information

3-(4-phenoxyphenyl)-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CAS Number	330785-90-5
PubChem CID	22347262
IUPAC Name	3-(4-phenoxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
Molecular Formula	C22H22N6O
Molecular Weight	386.4
XLogP	3.1
Topological Polar Surface Area	90.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	515

SMILES

C1CNCCC1N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

InChI

InChI=1S/C22H22N6O/c23-21-19-20(15-6-8-18(9-7-15)29-17-4-2-1-3-5-17)27-28(22(19)26-14-25-21)16-10-12-24-13-11-16/h1-9,14,16,24H,10-13H2,(H2,23,25,26)

InChIKey

LGWZZMCTBPCKHR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 330785-90-5

CID: 22347262

Formula: C22H22N6O

MW: 386.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	386.4
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	386.18550935
Monoisotopic Mass	386.18550935
Topological Polar Surface Area	90.9 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	515
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
BUP15079-01	Ibrutinib
OR1029554-01	Ibrutinib
OR1007264-01	Ibrutinib Impurity 28 (Ibrutinib Impurity)
OR1005881	Ibrutinib Impurity 15 (Ibrutinib Impurity)
BUP17973	Ibrutinib deacryloylpiperidine
BUP09423-01	BMS-1166-N-piperidine-CO-N-piperazine dihydrochloride
OR1061743-01	N'- (Piperidine-1-carbonyl) piperidine-1-carbohydrazide
PC3633-01	N- (4-Fluorobenzoyl) piperidine
OR5908	4-[4-Methyl (N, N-dimethylamino) piperidin-1-yl]piperidine
OR5909	4-[3-Methyl (N, N-dimethylamino) piperidin-1-yl]piperidine

Catalog	Name
T9408-01	N-piperidine Ibrutinib
GPD74718-01	N-Piperidine ibrutinib hydrochloride
HY-130983-01	N-piperidine Ibrutinib (hydrochloride)
CS-O-50034	N-Nitroso Ibrutinib Amino piperidine Impurity
B656715	N-Boc-Ibrutinib ( tert-Butyl-1-carboxyl Piperidine analog of Ibrutinib)
AR-I01024-01	N-Boc-Ibrutinib
TRC-B656717-5MG	N-Boc-Ibrutinib-d4
AR-I02982-01	Ibrutinib N-Formyl Impurity
AR-I03004-01	Ibrutinib N-Oxide Impurity
AR-I02975-01	Ibrutinib N-Acetyl Impurity