1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine

C26H24FN5O2S — CID 118553212

About 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine

1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 118553212) has the molecular formula C26H24FN5O2S and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 118553212
• Molecular Formula: C26H24FN5O2S
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.16
• IUPAC Name: 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
• SMILES: Cc1ccc(COc2cc(F)cc(Oc3ccc(-n4nc(C(C)C)c5ncnc(N)c54)cc3)c2)s1
• InChI: InChI=1S/C26H24FN5O2S/c1-15(2)23-24-25(26(28)30-14-29-24)32(31-23)18-5-7-19(8-6-18)34-21-11-17(27)10-20(12-21)33-13-22-9-4-16(3)35-22/h4-12,14-15H,13H2,1-3H3,(H2,28,29,30)
• InChIKey: XJUNFANTXDXONU-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 118553212) is 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-n4nc(C(C)C)c5ncnc(N)c54)cc3)c2)s1.

What is the InChIKey of 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is XJUNFANTXDXONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2S/c1-15(2)23-24-25(26(28)30-14-29-24)32(31-23)18-5-7-19(8-6-18)34-21-11-17(27)10-20(12-21)33-13-22-9-4-16(3)35-22/h4-12,14-15H,13H2,1-3H3,(H2,28,29,30).

What are the key properties of 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?

1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 489.58 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 118553212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).