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

C33H34N6O5S — CID 71462200

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

N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid (PubChem CID 71462200) has the molecular formula C33H34N6O5S and a molecular weight of 626.74 g/mol. Its IUPAC name is N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid
• PubChem CID: 71462200
• Molecular Formula: C33H34N6O5S
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.23
• IUPAC Name: N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid
• SMILES: CS(=O)(=O)O.Cc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2OC(C)C)o1
• InChI: InChI=1S/C32H30N6O2.CH4O3S/c1-20(2)39-30-19-23(38-32(34)27-9-5-7-17-36-27)11-13-25(30)29-15-14-28(40-29)24-12-10-22(18-21(24)3)37-31(33)26-8-4-6-16-35-26;1-5(2,3)4/h4-20H,1-3H3,(H2,33,37)(H2,34,38);1H3,(H,2,3,4)
• InChIKey: XCPGMDXRZIOESB-UHFFFAOYSA-N
• XLogP: 6.08
• 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	626.74
LogP ≤ 5	6.08
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-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid?

The IUPAC name of N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid (CID 71462200) is N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid.

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

The canonical SMILES for N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid is CS(=O)(=O)O.Cc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccc(/N=C(\N)c3ccccn3)cc2OC(C)C)o1.

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

The InChIKey is XCPGMDXRZIOESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2.CH4O3S/c1-20(2)39-30-19-23(38-32(34)27-9-5-7-17-36-27)11-13-25(30)29-15-14-28(40-29)24-12-10-22(18-21(24)3)37-31(33)26-8-4-6-16-35-26;1-5(2,3)4/h4-20H,1-3H3,(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-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid?

N'-[4-[5-[4-[[amino(pyridin-2-yl)methylidene]amino]-2-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid has a molecular weight of 626.74 g/mol, XLogP of 6.08, 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-propan-2-yloxyphenyl]furan-2-yl]-3-methylphenyl]pyridine-2-carboximidamide;methanesulfonic acid is sourced from PubChem (CID 71462200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).