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

C28H26FN5O2S — CID 118217325

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

1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217325) has the molecular formula C28H26FN5O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 118217325
• Molecular Formula: C28H26FN5O2S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)s1
• InChI: InChI=1S/C28H26FN5O2S/c1-17-6-11-24(37-17)15-35-22-12-19(29)13-23(14-22)36-21-9-7-18(8-10-21)26-25-27(30)31-16-32-28(25)34(33-26)20-4-2-3-5-20/h6-14,16,20H,2-5,15H2,1H3,(H2,30,31,32)
• InChIKey: VDAUDMFTYQSQLK-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217325) is 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)s1.

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

The InChIKey is VDAUDMFTYQSQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2S/c1-17-6-11-24(37-17)15-35-22-12-19(29)13-23(14-22)36-21-9-7-18(8-10-21)26-25-27(30)31-16-32-28(25)34(33-26)20-4-2-3-5-20/h6-14,16,20H,2-5,15H2,1H3,(H2,30,31,32).

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

1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 515.61 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).