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

C27H25FN6O2 — CID 118119814

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

5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118119814) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 118119814
• Molecular Formula: C27H25FN6O2
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.20
• IUPAC Name: 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1ncc(COc2cc(Oc3ccc(-c4cn(C(C)C)c5ncnc(N)c45)cc3)ccc2F)cn1
• InChI: InChI=1S/C27H25FN6O2/c1-16(2)34-13-22(25-26(29)32-15-33-27(25)34)19-4-6-20(7-5-19)36-21-8-9-23(28)24(10-21)35-14-18-11-30-17(3)31-12-18/h4-13,15-16H,14H2,1-3H3,(H2,29,32,33)
• InChIKey: XVJPHCMTROBMCA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 118119814) is 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ncc(COc2cc(Oc3ccc(-c4cn(C(C)C)c5ncnc(N)c45)cc3)ccc2F)cn1.

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

The InChIKey is XVJPHCMTROBMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-16(2)34-13-22(25-26(29)32-15-33-27(25)34)19-4-6-20(7-5-19)36-21-8-9-23(28)24(10-21)35-14-18-11-30-17(3)31-12-18/h4-13,15-16H,14H2,1-3H3,(H2,29,32,33).

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

5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 484.54 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118119814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).