2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]a
Thuốc Gốc
Small Molecule
CTHH: C22H21FN6O4S
PTK: 484.503
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H21FN6O4S
Phân tử khối
484.503
Monoisotopic mass
484.132902085
InChI
InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)
InChI Key
InChIKey=VGYXXQRDIVRILX-UHFFFAOYSA-N
IUPAC Name
2-fluoro-6-[(2-{[4-(methanesulfonylmethyl)-2-methoxyphenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
Traditional IUPAC Name
2-fluoro-6-[(2-{[4-(methanesulfonylmethyl)-2-methoxyphenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILES
COC1=C(NC2=NC3=C(C=CN3)C(NC3=CC=CC(F)=C3C(N)=O)=N2)C=CC(CS(C)(=O)=O)=C1
Độ hòa tan
1.22e-02 g/l
logP
3.41
logS
-4.6
pKa (strongest acidic)
12.1
pKa (Strongest Basic)
5.92
PSA
152.09 Å2
Refractivity
125.76 m3·mol-1
Polarizability
47.97 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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