1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol

C28H27FN6O3 — CID 72695049

IUPAC1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC(C)(C)O)c5ncnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C28H27FN6O3/c1-17-4-5-18(13-31-17)14-37-22-10-20(29)11-23(12-22)38-21-8-6-19(7-9-21)25-24-26(30)32-16-33-27(24)35(34-25)15-28(2,3)36/h4-13,16,36H,14-15H2,1-3H3,(H2,30,32,33)
InChIKeyXRSOGGIYVGREEM-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.06
Rot. Bonds8

About 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol

1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol (PubChem CID 72695049) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
PubChem CID72695049
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC(C)(C)O)c5ncnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C28H27FN6O3/c1-17-4-5-18(13-31-17)14-37-22-10-20(29)11-23(12-22)38-21-8-6-19(7-9-21)25-24-26(30)32-16-33-27(24)35(34-25)15-28(2,3)36/h4-13,16,36H,14-15H2,1-3H3,(H2,30,32,33)
InChIKeyXRSOGGIYVGREEM-UHFFFAOYSA-N
XLogP5.06
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol (CID 72695049) is 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CC(C)(C)O)c5ncnc(N)c45)cc3)c2)cn1.
What is the InChIKey of 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The InChIKey is XRSOGGIYVGREEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-17-4-5-18(13-31-17)14-37-22-10-20(29)11-23(12-22)38-21-8-6-19(7-9-21)25-24-26(30)32-16-33-27(24)35(34-25)15-28(2,3)36/h4-13,16,36H,14-15H2,1-3H3,(H2,30,32,33).
What are the key properties of 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 514.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 72695049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).