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| CAS No.: | 717907-75-0 |
|---|---|
| Name: | N-Methyl-N-[3-[[[2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-trifluoromethylpyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide |
| Molecular Structure: | |
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| Formula: | C21H20F3N7O3S |
| Molecular Weight: | 507.496 |
| Synonyms: | PF 562271;N-Methyl-N-[3-[[[2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-trifluoromethylpyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide; |
| Density: | 1.54 g/cm3 |
| PSA: | 137.59000 |
| LogP: | 4.50130 |
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Specification
The PF 562271, with the CAS registry number 717907-75-0, is also known as Methanesulfonamide, N-[3-[[[2-[(2,3-dihydro-2-oxo-1H-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl]amino]methyl]-2-pyridinyl]-N-methyl-. This chemical's molecular formula is C21H20F3N7O3S and molecular weight is 507.49. What's more, its systematic name is N-Methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl}amino)methyl]-2-pyridinyl}methanesulfonamide.
Physical properties of PF 562271 are: (1)ACD/LogP: -0.711; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.72; (4)ACD/LogD (pH 7.4): -0.71; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 9.65; (8)ACD/KOC (pH 7.4): 9.77; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 137.59 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 119.417 cm3; (15)Molar Volume: 329.459 cm3; (16)Polarizability: 47.341×10-24cm3; (17)Surface Tension: 72.0 dyne/cm; (18)Density: 1.54 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(N(c1ncccc1CNc2nc(ncc2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C
(2)Std. InChI: InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
(3)Std. InChIKey: MZDKLVOWGIOKTN-UHFFFAOYSA-N