5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine

C28H30F2N8O — CID 173471672

About 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine

5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine (PubChem CID 173471672) has the molecular formula C28H30F2N8O and a molecular weight of 532.60 g/mol. Its IUPAC name is 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine
• PubChem CID: 173471672
• Molecular Formula: C28H30F2N8O
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25
• IUPAC Name: 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine
• SMILES: COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C(=CN)/C=N/C4CCNCC4)cc23)c(F)n1
• InChI: InChI=1S/C28H30F2N8O/c1-39-28-20(9-22(29)16-37-28)14-34-25-3-2-17(26(30)38-25)8-19-13-36-27-24(19)10-18(12-35-27)21(11-31)15-33-23-4-6-32-7-5-23/h2-3,9-13,15-16,23,32H,4-8,14,31H2,1H3,(H,34,38)(H,35,36)/b21-11?,33-15+
• InChIKey: PPBYPQLQSXILQM-DQOSTNPVSA-N
• XLogP: 3.96
• TPSA: 126.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?

The IUPAC name of 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine (CID 173471672) is 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine.

What is the SMILES notation for 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?

The canonical SMILES for 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine is COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C(=CN)/C=N/C4CCNCC4)cc23)c(F)n1.

What is the InChIKey of 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?

The InChIKey is PPBYPQLQSXILQM-DQOSTNPVSA-N. The full InChI is InChI=1S/C28H30F2N8O/c1-39-28-20(9-22(29)16-37-28)14-34-25-3-2-17(26(30)38-25)8-19-13-36-27-24(19)10-18(12-35-27)21(11-31)15-33-23-4-6-32-7-5-23/h2-3,9-13,15-16,23,32H,4-8,14,31H2,1H3,(H,34,38)(H,35,36)/b21-11?,33-15+.

What are the key properties of 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine?

5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine has a molecular weight of 532.60 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(1-amino-3-piperidin-4-yliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyridin-2-amine is sourced from PubChem (CID 173471672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).