5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide

C28H33FN8O3 — CID 91504782

About 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide

5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 91504782) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide
• PubChem CID: 91504782
• Molecular Formula: C28H33FN8O3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.27
• IUPAC Name: 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide
• SMILES: [H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(OC(=C)F)cc(N3CCN(C)CC3)c2)cnc1C)c1cncc(OC)c1
• InChI: InChI=1S/C28H33FN8O3/c1-18-27(37(31)17-26(30)20-9-25(39-4)16-32-14-20)10-21(15-33-18)28(38)34-22-11-23(13-24(12-22)40-19(2)29)36-7-5-35(3)6-8-36/h9-16,30H,2,5-8,17,31H2,1,3-4H3,(H,34,38)/b30-26-
• InChIKey: YMNXSAYJKAVESM-BXVZCJGGSA-N
• XLogP: 3.37
• TPSA: 132.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide (CID 91504782) is 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide is [H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(OC(=C)F)cc(N3CCN(C)CC3)c2)cnc1C)c1cncc(OC)c1.

What is the InChIKey of 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide?

The InChIKey is YMNXSAYJKAVESM-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-18-27(37(31)17-26(30)20-9-25(39-4)16-32-14-20)10-21(15-33-18)28(38)34-22-11-23(13-24(12-22)40-19(2)29)36-7-5-35(3)6-8-36/h9-16,30H,2,5-8,17,31H2,1,3-4H3,(H,34,38)/b30-26-.

What are the key properties of 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide?

5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 91504782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).