1004990-28-6
N-[[(3S)-3-AMINO-1-(5-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-3-PYRROLIDINYL]METHYL]-2,4-DIFLUORO-BENZAMIDE
NameN-[[(3S)-3-AMINO-1-(5-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-3-PYRROLIDINYL]METHYL]-2,4-DIFLUORO-BENZAMIDE
1Identification
【Name】
N-[[(3S)-3-AMINO-1-(5-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-3-PYRROLIDINYL]METHYL]-2,4-DIFLUORO-BENZAMIDE
【CAS】
【MDL】
MFCD11846250
【English Synonyms】
【Formula】
C20 H22 F2 N6 O
【MolWeight】
400.431
【Inchi】
InChI=1S/C20H22F2N6O/c1-2-12-8-24-17-16(12)18(27-11-26-17)28-6-5-20(23,10-28)9-25-19(29)14-4-3-13(21)7-15(14)22/h3-4,7-8,11H,2,5-6,9-10,23H2,1H3,(H,25,29)(H,24,26,27)/t20-/m0/s1
【InChIKey】
InChIKey=MOZRQQTUYAYCQT-FQEVSTJZSA-N
【SMILES】
CCc1c[nH]c2c1c(ncn2)N3CC[C@@](C3)(CNC(=O)c4ccc(cc4F)F)N
【MOL File】
N-[[(3S)-3-AMINO-1-(….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:7
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
N-[[(3S)-3-AMINO-1-(5-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-3-PYRROLIDINYL]METHYL]-2,4-DIFLUORO-BENZAMIDE.cml