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

C29H27FN8O3S — CID 145192656

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

1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 145192656) has the molecular formula C29H27FN8O3S and a molecular weight of 586.65 g/mol. Its IUPAC name is 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 145192656
• Molecular Formula: C29H27FN8O3S
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.19
• IUPAC Name: 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=CS(=O)N1CCC(n2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H27FN8O3S/c1-3-42(39)37-9-8-22(15-37)38-29-26(28(31)34-17-35-29)27(36-38)20-4-6-23(7-5-20)41-25-11-21(30)10-24(12-25)40-16-19-13-32-18(2)33-14-19/h3-7,10-14,17,22H,1,8-9,15-16H2,2H3,(H2,31,34,35)
• InChIKey: CKSYLJVETOPVCA-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 134.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 145192656) is 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is C=CS(=O)N1CCC(n2nc(-c3ccc(Oc4cc(F)cc(OCc5cnc(C)nc5)c4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is CKSYLJVETOPVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O3S/c1-3-42(39)37-9-8-22(15-37)38-29-26(28(31)34-17-35-29)27(36-38)20-4-6-23(7-5-20)41-25-11-21(30)10-24(12-25)40-16-19-13-32-18(2)33-14-19/h3-7,10-14,17,22H,1,8-9,15-16H2,2H3,(H2,31,34,35).

What are the key properties of 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 586.65 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 145192656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).