4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine

C22H16FN7O — CID 177372804

About 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine

4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine (PubChem CID 177372804) has the molecular formula C22H16FN7O and a molecular weight of 413.42 g/mol. Its IUPAC name is 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine
• PubChem CID: 177372804
• Molecular Formula: C22H16FN7O
• Molecular Weight: 413.42 g/mol
• Exact Mass: 413.14
• IUPAC Name: 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine
• SMILES: Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2cccnc2)n1
• InChI: InChI=1S/C22H16FN7O/c23-16-10-14(3-4-19(16)31-18-6-9-27-21-15(18)5-8-26-21)28-20-11-17(29-22(24)30-20)13-2-1-7-25-12-13/h1-12H,(H,26,27)(H3,24,28,29,30)
• InChIKey: XWTMJDBGYBQRLX-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.42
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine (CID 177372804) is 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2cccnc2)n1.

What is the InChIKey of 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine?

The InChIKey is XWTMJDBGYBQRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O/c23-16-10-14(3-4-19(16)31-18-6-9-27-21-15(18)5-8-26-21)28-20-11-17(29-22(24)30-20)13-2-1-7-25-12-13/h1-12H,(H,26,27)(H3,24,28,29,30).

What are the key properties of 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine?

4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine has a molecular weight of 413.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-pyridin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 177372804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).