N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid

C32H31FN6O5S — CID 71462202

About N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid

N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid (PubChem CID 71462202) has the molecular formula C32H31FN6O5S and a molecular weight of 630.70 g/mol. Its IUPAC name is N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid
• PubChem CID: 71462202
• Molecular Formula: C32H31FN6O5S
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.21
• IUPAC Name: N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid
• SMILES: CC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2F)o1.CS(=O)(=O)O
• InChI: InChI=1S/C31H27FN6O2.CH4O3S/c1-19(2)39-29-18-21(38-31(34)26-8-4-6-16-36-26)10-12-23(29)28-14-13-27(40-28)22-11-9-20(17-24(22)32)37-30(33)25-7-3-5-15-35-25;1-5(2,3)4/h3-19H,1-2H3,(H2,33,37)(H2,34,38);1H3,(H,2,3,4)
• InChIKey: OICSXAXIPFLWNK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 179.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid?

The IUPAC name of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid (CID 71462202) is N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid.

What is the SMILES notation for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid?

The canonical SMILES for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid is CC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2F)o1.CS(=O)(=O)O.

What is the InChIKey of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid?

The InChIKey is OICSXAXIPFLWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O2.CH4O3S/c1-19(2)39-29-18-21(38-31(34)26-8-4-6-16-36-26)10-12-23(29)28-14-13-27(40-28)22-11-9-20(17-24(22)32)37-30(33)25-7-3-5-15-35-25;1-5(2,3)4/h3-19H,1-2H3,(H2,33,37)(H2,34,38);1H3,(H,2,3,4).

What are the key properties of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid?

N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid has a molecular weight of 630.70 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-fluorophenyl]furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide;methanesulfonic acid is sourced from PubChem (CID 71462202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).