-
Name
Bafetinib
- EINECS 1312995-182-4
- CAS No. 887650-05-7
- Density 1.369 g/cm3
- Solubility
- Melting Point
- Formula C30H31F3N8O
- Boiling Point
- Molecular Weight 576.62
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms N-[3-([5,5'-Bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzamide;Benzamide,N-[3-([5,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)-;
- PSA 99.17000
- LogP 5.47650
Bafetinib Specification
1. Introduction of Bafetinib
Bafetinib is one kind of white crystalline powder. The IUPAC name of this chemical is called 4-[[(3S)-3-(Dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(5-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide. It belongs to the product category of APIs. Bafetinib is a substituted benzamide derivative structurally related to STI-571 (Imatinib Mesylate).
2. Properties of Bafetinib
Physical properties about Bafetinib are:
(1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 4.19; (7)ACD/KOC (pH 5.5): 1.26; (8)ACD/KOC (pH 7.4): 37.50; (9)#H bond acceptors: 9; (10) #H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 99.17 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 151.838 cm3; (15)Molar Volume: 421.274 cm3; (16)Polarizability: 60.193×10-24cm3; (17)Surface Tension: 67.07 dyne/cm; (18)Density: 1.369 g/cm3.
3. Structure Descriptors of Bafetinib
(1) SMILES: Cc1ccc(cc1Nc2ncc(cn2)c3cncnc3)NC(=O)c4ccc(c(c4)C(F)(F)F)CN5CC[C@@H](C5)N(C)C
(2) InChI: InChI=1S/C30H31F3N8O/c1-19-4-7-24(11-27(19)39-29-36-14-23(15-37-29)22-12-34-18-35-13-22)38-28(42)20-5-6-21(26(10-20)30(31,32)33)16-41-9-8-25(17-41)40(2)3/h4-7,10-15,18,25H,8-9,16-17H2,1-3H3,(H,38,42)(H,36,37,39)/t25-/m0/s1
(3) InChIKey: ZOPBZHLJXQAQON-VWLOTQADSA-N
4. Uses of Bafetinib
Bafetinib was identified as highly potent Bcr-Abl kinase inhibitor. It will usually be packaged in 25Kg.
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