942487-63-0
N-[2-[(1R,4S)-6-[[4-(CYCLOBUTYLAMINO)-5-(TRIFLUOROMETHYL)-2-PYRIMIDINYL]AMINO]-1,2,3,4-TETRAHYDRONAPHTHALEN-1,4-IMIN-9-YL]-2-OXOETHYL]ACETAMIDE METHANESULFONATE (1:1)
Name
N-[2-[(1R,4S)-6-[[4-(CYCLOBUTYLAMINO)-5-(TRIFLUOROMETHYL)-2-PYRIMIDINYL]AMINO]-1,2,3,4-TETRAHYDRONAPHTHALEN-1,4-IMIN-9-YL]-2-OXOETHYL]ACETAMIDE METHANESULFONATE (1:1)
Formula
C21 H22 F3 N5 O . C H4 O3 S
MolWeight
513.538
1Identification
【Name】
N-[2-[(1R,4S)-6-[[4-(CYCLOBUTYLAMINO)-5-(TRIFLUOROMETHYL)-2-PYRIMIDINYL]AMINO]-1,2,3,4-TETRAHYDRONAPHTHALEN-1,4-IMIN-9-YL]-2-OXOETHYL]ACETAMIDE METHANESULFONATE (1:1)
【CAS】
【MDL】
MFCD16621132
【English Synonyms】
【Formula】
C21 H22 F3 N5 O . C H4 O3 S
【MolWeight】
513.538
【Inchi】
InChI=1S/C21H22F3N5O.CH4O3S/c1-11(30)29-17-7-8-18(29)15-9-13(5-6-14(15)17)27-20-25-10-16(21(22,23)24)19(28-20)26-12-3-2-4-12;1-5(2,3)4/h5-6,9-10,12,17-18H,2-4,7-8H2,1H3,(H2,25,26,27,28);1H3,(H,2,3,4)/t17-,18+;/m1./s1
【InChIKey】
InChIKey=QTJANDJCYTUGNP-URBRKQAFSA-N
【SMILES】
CC(=O)N1[C@@H]2CC[C@H]1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F.CS(=O)(=O)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:6
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
N-[2-[(1R,4S)-6-[[4-(CYCLOBUTYLAMINO)-5-(TRIFLUOROMETHYL)-2-PYRIMIDINYL]AMINO]-1,2,3,4-TETRAHYDRONAPHTHALEN-1,4-IMIN-9-YL]-2-OXOETHYL]ACETAMIDE METHANESULFONATE (1:1).cml
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