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

C29H29FN6O2S — CID 118217327

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

3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217327) has the molecular formula C29H29FN6O2S and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 118217327
• Molecular Formula: C29H29FN6O2S
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.21
• IUPAC Name: 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCCC5)c5ncnc(N)c45)cc3)c2)s1
• InChI: InChI=1S/C29H29FN6O2S/c1-19-4-9-25(39-19)17-37-23-14-21(30)15-24(16-23)38-22-7-5-20(6-8-22)27-26-28(31)32-18-33-29(26)36(34-27)13-12-35-10-2-3-11-35/h4-9,14-16,18H,2-3,10-13,17H2,1H3,(H2,31,32,33)
• InChIKey: CEKJGQZJPPXRQN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217327) is 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCCC5)c5ncnc(N)c45)cc3)c2)s1.

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

The InChIKey is CEKJGQZJPPXRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2S/c1-19-4-9-25(39-19)17-37-23-14-21(30)15-24(16-23)38-22-7-5-20(6-8-22)27-26-28(31)32-18-33-29(26)36(34-27)13-12-35-10-2-3-11-35/h4-9,14-16,18H,2-3,10-13,17H2,1H3,(H2,31,32,33).

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

3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 544.66 g/mol, XLogP of 6.05, 9 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-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).