5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile

C23H20Cl2N6O3 — CID 167291053

About 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile

5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile (PubChem CID 167291053) has the molecular formula C23H20Cl2N6O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile
• PubChem CID: 167291053
• Molecular Formula: C23H20Cl2N6O3
• Molecular Weight: 499.36 g/mol
• Exact Mass: 498.10
• IUPAC Name: 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(O[C@@H]2CCOC2)c(C#N)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C23H20Cl2N6O3/c24-17-9-30-10-18(25)20(17)22(29)33-14-1-2-19(27)16(6-14)21(28)13-5-12(7-26)23(31-8-13)34-15-3-4-32-11-15/h1-2,5-6,8-10,15,22,28H,3-4,11,27,29H2/b28-21+/t15-,22+/m1/s1
• InChIKey: UICHIMAJTUQDJO-GOOPJCECSA-N
• XLogP: 3.86
• TPSA: 153.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.36
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile (CID 167291053) is 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile is [H]/N=C(\c1cnc(O[C@@H]2CCOC2)c(C#N)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile?

The InChIKey is UICHIMAJTUQDJO-GOOPJCECSA-N. The full InChI is InChI=1S/C23H20Cl2N6O3/c24-17-9-30-10-18(25)20(17)22(29)33-14-1-2-19(27)16(6-14)21(28)13-5-12(7-26)23(31-8-13)34-15-3-4-32-11-15/h1-2,5-6,8-10,15,22,28H,3-4,11,27,29H2/b28-21+/t15-,22+/m1/s1.

What are the key properties of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile?

5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile has a molecular weight of 499.36 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 167291053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).