About 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane
4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane (PubChem CID 143226423) has the molecular formula C29H33N7O2
and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane.
Molecular Properties
| Compound Name | 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane |
|---|
| PubChem CID | 143226423 |
|---|
| Molecular Formula | C29H33N7O2 |
|---|
| Molecular Weight | 511.63 g/mol |
|---|
| Exact Mass | 511.27 |
|---|
| IUPAC Name | 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane |
|---|
| SMILES | C.[H]/N=C(\N)c1ccc(COc2c(C)ncc(CNc3ccc(-c4ccc(/C(N)=N/[H])cc4)cn3)c2CO)cc1 |
|---|
| InChI | InChI=1S/C28H29N7O2.CH4/c1-17-26(37-16-18-2-4-20(5-3-18)27(29)30)24(15-36)23(13-33-17)14-35-25-11-10-22(12-34-25)19-6-8-21(9-7-19)28(31)32;/h2-13,36H,14-16H2,1H3,(H3,29,30)(H3,31,32)(H,34,35);1H4 |
|---|
| InChIKey | RHFQNHOHKMXVRO-UHFFFAOYSA-N |
|---|
| XLogP | 4.34 |
|---|
| TPSA | 167.01 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 511.63 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane?
The IUPAC name of 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane (CID 143226423) is 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane.
What is the SMILES notation for 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane?
The canonical SMILES for 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane is C.[H]/N=C(\N)c1ccc(COc2c(C)ncc(CNc3ccc(-c4ccc(/C(N)=N/[H])cc4)cn3)c2CO)cc1.
What is the InChIKey of 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane?
The InChIKey is RHFQNHOHKMXVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2.CH4/c1-17-26(37-16-18-2-4-20(5-3-18)27(29)30)24(15-36)23(13-33-17)14-35-25-11-10-22(12-34-25)19-6-8-21(9-7-19)28(31)32;/h2-13,36H,14-16H2,1H3,(H3,29,30)(H3,31,32)(H,34,35);1H4.
What are the key properties of 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane?
4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane has a molecular weight of 511.63 g/mol, XLogP of 4.34, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane is sourced from PubChem (CID 143226423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).