2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol

C24H21FN6O3S — CID 72694741

IUPAC2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C24H21FN6O3S/c1-14-27-11-20(35-14)12-33-18-8-16(25)9-19(10-18)34-17-4-2-15(3-5-17)22-21-23(26)28-13-29-24(21)31(30-22)6-7-32/h2-5,8-11,13,32H,6-7,12H2,1H3,(H2,26,28,29)
InChIKeyKVDJRBWGLCEUND-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.34
Rot. Bonds8

About 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol

2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (PubChem CID 72694741) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
PubChem CID72694741
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC Name2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C24H21FN6O3S/c1-14-27-11-20(35-14)12-33-18-8-16(25)9-19(10-18)34-17-4-2-15(3-5-17)22-21-23(26)28-13-29-24(21)31(30-22)6-7-32/h2-5,8-11,13,32H,6-7,12H2,1H3,(H2,26,28,29)
InChIKeyKVDJRBWGLCEUND-UHFFFAOYSA-N
XLogP4.34
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol (CID 72694741) is 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The canonical SMILES for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)s1.
What is the InChIKey of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
The InChIKey is KVDJRBWGLCEUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-14-27-11-20(35-14)12-33-18-8-16(25)9-19(10-18)34-17-4-2-15(3-5-17)22-21-23(26)28-13-29-24(21)31(30-22)6-7-32/h2-5,8-11,13,32H,6-7,12H2,1H3,(H2,26,28,29).
What are the key properties of 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol?
2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol has a molecular weight of 492.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol is sourced from PubChem (CID 72694741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).