CAS No.: 936563-96-1 — Ibrutinib (Ibrutinib (PCI-32765))

1. Primary Information

English name:	Ibrutinib
CAS No.:	936563-96-1
Molecular formula:	C₂₅H₂₄N₆O₂
Molecular weight:	440.5 g/mol
SMILES:	C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
Structural class:
Other identifiers:	1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)piperidin-1- yl)prop-2-en-1-one ibrutinib Imbruvica PCI 32765 PCI-32765

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥98%	240	-20℃	in stock	-
Kehua Intelligence	250mg	98%	160	-20℃	in stock	-
Kehua Intelligence	1g	98%	392	-20℃	in stock	-
Kehua Intelligence	5g	98%	1440	-20℃	in stock	-
Kehua Intelligence	25g	98%	3600	-20℃	in stock	-
Kehua Intelligence	5mg	99%(HPLC)	147	-20℃	in stock	-
Kehua Intelligence	10mg	99%(HPLC)	243	-20℃	in stock	-
Kehua Intelligence	25mg	99%(HPLC)	448	-20℃	in stock	-
Kehua Intelligence	50mg	99%(HPLC)	768	-20℃	in stock	-
Kehua Intelligence	100mg	99%(HPLC)	1152	-20℃	in stock	-
Kehua Intelligence	200mg	99%(HPLC)	2176	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 57 61 0 1 0 0 0 0 0999 V2000 -7.6602 -1.7062 -0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 -1.8094 -1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 -1.4666 0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 0.4595 0.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -0.3986 0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 2.8385 0.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 4.1240 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 3.1012 -0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -0.0771 0.8739 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4571 -0.8194 2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 -0.9823 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8433 -1.3788 2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 -2.2275 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 1.7668 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 1.7643 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 -1.2760 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 0.4021 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 2.9998 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -0.1683 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 -0.4966 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 3.9756 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -0.3716 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 -0.5174 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3764 -0.7719 -2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -0.9240 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -1.0699 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -1.2731 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 -1.2150 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.1741 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 -2.0053 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3217 0.7728 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 -1.4065 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3022 -0.0175 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 0.8121 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -0.1420 3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -1.6441 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 -0.4547 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -1.8673 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 -1.9769 3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 -0.5438 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 -2.5654 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7711 -3.1210 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8002 0.3170 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 4.8955 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -0.1088 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 -0.3645 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 4.0190 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 2.2815 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1097 -1.5674 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3647 -0.1929 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -1.0919 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 -1.3388 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.8126 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9707 -3.0876 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 1.8540 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9377 -2.0218 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1659 0.4486 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 17 2 0 0 0 0 6 14 2 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 18 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

4.2 InChI

InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

4.3 InChIKey

XYFPWWZEPKGCCK-GOSISDBHSA-N

4.4 Canonical SMILES

C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

4.5 Isomeric SMILES

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

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)