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| CAS No.: | 936563-96-1 |
|---|---|
| Name: | Ibrutinib |
| Article Data: | 55 |
| Molecular Structure: | |
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| Formula: | C25H24N6O2 |
| Molecular Weight: | 440.505 |
| Synonyms: | PCI-32765;1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3, 4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one; |
| EINECS: | 805-642-2 |
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 715.0±60.0 °C at 760 mmHg |
| Flash Point: | 386.2±32.9 °C |
| PSA: | 99.16000 |
| LogP: | 4.73640 |
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Specification
The PCI-32765, with the CAS registry number 936563-96-1, is also known as 1-{(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2-propen-1-one. This chemical's molecular formula is C25H24N6O2 and molecular weight is 440.50. What's more, both its IUPAC name and systematic name are the same which is called 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3, 4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one. PCI-32765 is an experimental drug candidate for the treatment of various types of cancer. It also has potential effects against autoimmune arthritis.
Physical properties about PCI-32765 are: (1)ACD/LogP: 2.92±1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.90; (4)ACD/LogD (pH 7.4): 2.92; (5)ACD/BCF (pH 5.5): 92.59; (6)ACD/BCF (pH 7.4): 97.79; (7)ACD/KOC (pH 5.5): 875.85; (8)ACD/KOC (pH 7.4): 925.05; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 99.16 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 126.1±0.5 cm3; (15)Molar Volume: 327.5±7.0 cm3; (16)Polarizability: 50.0±0.5×10-24cm3; (17)Surface Tension: 56.5±7.0 dyne/cm; (18)Density: 1.3±0.1 g/cm3; (19)Flash Point: 386.2±32.9 °C; (20)Enthalpy of Vaporization: 104.5±3.0 kJ/mol; (21)Boiling Point: 715.0±60.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±2.3 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
(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
(3) InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N