3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C25H23F2N7O2 — CID 90075732

IUPAC3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccc(Oc3cc(F)cc(OCc4cncn4C)c3)cc2F)c2c(N)ncnc21
InChIInChI=1S/C25H23F2N7O2/c1-14(2)34-25-22(24(28)30-12-31-25)23(32-34)20-5-4-17(9-21(20)27)36-19-7-15(26)6-18(8-19)35-11-16-10-29-13-33(16)3/h4-10,12-14H,11H2,1-3H3,(H2,28,30,31)
InChIKeyRWIJQKUROGFNLV-UHFFFAOYSA-N
MW491.50 g/mol
LogP5.04
Rot. Bonds7

About 3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90075732) has the molecular formula C25H23F2N7O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is 3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID90075732
Molecular FormulaC25H23F2N7O2
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC Name3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccc(Oc3cc(F)cc(OCc4cncn4C)c3)cc2F)c2c(N)ncnc21
InChIInChI=1S/C25H23F2N7O2/c1-14(2)34-25-22(24(28)30-12-31-25)23(32-34)20-5-4-17(9-21(20)27)36-19-7-15(26)6-18(8-19)35-11-16-10-29-13-33(16)3/h4-10,12-14H,11H2,1-3H3,(H2,28,30,31)
InChIKeyRWIJQKUROGFNLV-UHFFFAOYSA-N
XLogP5.04
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 90075732) is 3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2ccc(Oc3cc(F)cc(OCc4cncn4C)c3)cc2F)c2c(N)ncnc21.
What is the InChIKey of 3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RWIJQKUROGFNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O2/c1-14(2)34-25-22(24(28)30-12-31-25)23(32-34)20-5-4-17(9-21(20)27)36-19-7-15(26)6-18(8-19)35-11-16-10-29-13-33(16)3/h4-10,12-14H,11H2,1-3H3,(H2,28,30,31).
What are the key properties of 3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 491.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90075732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).