[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone

C23H22FN7O2 — CID 58733395

About [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone

[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 58733395) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
• PubChem CID: 58733395
• Molecular Formula: C23H22FN7O2
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.18
• IUPAC Name: [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
• SMILES: Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C(=O)N2CCCCC2)n1
• InChI: InChI=1S/C23H22FN7O2/c24-16-12-14(4-5-19(16)33-18-7-9-27-21-15(18)6-8-26-21)28-20-13-17(29-23(25)30-20)22(32)31-10-2-1-3-11-31/h4-9,12-13H,1-3,10-11H2,(H,26,27)(H3,25,28,29,30)
• InChIKey: KUAZLLYFRKRACL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?

The IUPAC name of [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone (CID 58733395) is [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone is Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(C(=O)N2CCCCC2)n1.

What is the InChIKey of [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?

The InChIKey is KUAZLLYFRKRACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c24-16-12-14(4-5-19(16)33-18-7-9-27-21-15(18)6-8-26-21)28-20-13-17(29-23(25)30-20)22(32)31-10-2-1-3-11-31/h4-9,12-13H,1-3,10-11H2,(H,26,27)(H3,25,28,29,30).

What are the key properties of [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone?

[2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 447.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-6-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 58733395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).