2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol

C26H24FN5O4S — CID 118217345

IUPAC2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CO)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C26H24FN5O4S/c1-15-2-7-22(37-15)13-35-20-8-17(27)9-21(10-20)36-19-5-3-16(4-6-19)24-23-25(28)29-14-30-26(23)32(31-24)18(11-33)12-34/h2-10,14,18,33-34H,11-13H2,1H3,(H2,28,29,30)
InChIKeyLPKGSLWHMHWDJN-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.48
Rot. Bonds9

About 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol

2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol (PubChem CID 118217345) has the molecular formula C26H24FN5O4S and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol
PubChem CID118217345
Molecular FormulaC26H24FN5O4S
Molecular Weight521.57 g/mol
Exact Mass521.15
IUPAC Name2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CO)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C26H24FN5O4S/c1-15-2-7-22(37-15)13-35-20-8-17(27)9-21(10-20)36-19-5-3-16(4-6-19)24-23-25(28)29-14-30-26(23)32(31-24)18(11-33)12-34/h2-10,14,18,33-34H,11-13H2,1H3,(H2,28,29,30)
InChIKeyLPKGSLWHMHWDJN-UHFFFAOYSA-N
XLogP4.48
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol (CID 118217345) is 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(CO)CO)c5ncnc(N)c45)cc3)c2)s1.
What is the InChIKey of 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol?
The InChIKey is LPKGSLWHMHWDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4S/c1-15-2-7-22(37-15)13-35-20-8-17(27)9-21(10-20)36-19-5-3-16(4-6-19)24-23-25(28)29-14-30-26(23)32(31-24)18(11-33)12-34/h2-10,14,18,33-34H,11-13H2,1H3,(H2,28,29,30).
What are the key properties of 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol?
2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol has a molecular weight of 521.57 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 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-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propane-1,3-diol is sourced from PubChem (CID 118217345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).