5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile

C26H28Cl2N8O2 — CID 171827748

About 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 171827748) has the molecular formula C26H28Cl2N8O2 and a molecular weight of 555.47 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 171827748
• Molecular Formula: C26H28Cl2N8O2
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.17
• IUPAC Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CC(N)(CN(C)C)C2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)c(OC)cc1N
• InChI: InChI=1S/C26H28Cl2N8O2/c1-35(2)12-26(32)13-36(14-26)25-15(7-29)4-16(8-34-25)24(31)17-5-23(22(37-3)6-21(17)30)38-11-18-19(27)9-33-10-20(18)28/h4-6,8-10,31H,11-14,30,32H2,1-3H3/b31-24+
• InChIKey: AUGQFKBBBVODRW-QFMPWRQOSA-N
• XLogP: 3.32
• TPSA: 150.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile (CID 171827748) is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CC(N)(CN(C)C)C2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)c(OC)cc1N.

What is the InChIKey of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is AUGQFKBBBVODRW-QFMPWRQOSA-N. The full InChI is InChI=1S/C26H28Cl2N8O2/c1-35(2)12-26(32)13-36(14-26)25-15(7-29)4-16(8-34-25)24(31)17-5-23(22(37-3)6-21(17)30)38-11-18-19(27)9-33-10-20(18)28/h4-6,8-10,31H,11-14,30,32H2,1-3H3/b31-24+.

What are the key properties of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile?

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 555.47 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(dimethylamino)methyl]azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171827748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).