1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C28H28FN7O2 — CID 72695156

IUPAC1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCCCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H28FN7O2/c1-35-17-31-14-21(35)15-37-23-11-19(29)12-24(13-23)38-22-9-7-18(8-10-22)26-25-27(30)32-16-33-28(25)36(34-26)20-5-3-2-4-6-20/h7-14,16-17,20H,2-6,15H2,1H3,(H2,30,32,33)
InChIKeyLVMKNQGVVAZJJC-UHFFFAOYSA-N
MW513.58 g/mol
LogP5.82
Rot. Bonds7

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

1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695156) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72695156
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCCCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H28FN7O2/c1-35-17-31-14-21(35)15-37-23-11-19(29)12-24(13-23)38-22-9-7-18(8-10-22)26-25-27(30)32-16-33-28(25)36(34-26)20-5-3-2-4-6-20/h7-14,16-17,20H,2-6,15H2,1H3,(H2,30,32,33)
InChIKeyLVMKNQGVVAZJJC-UHFFFAOYSA-N
XLogP5.82
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72695156) is 1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCCCC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LVMKNQGVVAZJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-35-17-31-14-21(35)15-37-23-11-19(29)12-24(13-23)38-22-9-7-18(8-10-22)26-25-27(30)32-16-33-28(25)36(34-26)20-5-3-2-4-6-20/h7-14,16-17,20H,2-6,15H2,1H3,(H2,30,32,33).
What are the key properties of 1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 513.58 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).