3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C28H27FN6O3 — CID 118217333

IUPAC3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H27FN6O3/c1-34-10-2-3-21(34)16-37-23-13-19(29)14-24(15-23)38-22-6-4-18(5-7-22)26-25-27(30)31-17-32-28(25)35(33-26)20-8-11-36-12-9-20/h2-7,10,13-15,17,20H,8-9,11-12,16H2,1H3,(H2,30,31,32)
InChIKeyQZRQVYXOUCIAJH-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.28
Rot. Bonds7

About 3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217333) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118217333
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H27FN6O3/c1-34-10-2-3-21(34)16-37-23-13-19(29)14-24(15-23)38-22-6-4-18(5-7-22)26-25-27(30)31-17-32-28(25)35(33-26)20-8-11-36-12-9-20/h2-7,10,13-15,17,20H,8-9,11-12,16H2,1H3,(H2,30,31,32)
InChIKeyQZRQVYXOUCIAJH-UHFFFAOYSA-N
XLogP5.28
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217333) is 3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QZRQVYXOUCIAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-34-10-2-3-21(34)16-37-23-13-19(29)14-24(15-23)38-22-6-4-18(5-7-22)26-25-27(30)31-17-32-28(25)35(33-26)20-8-11-36-12-9-20/h2-7,10,13-15,17,20H,8-9,11-12,16H2,1H3,(H2,30,31,32).
What are the key properties of 3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 514.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).