5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

C26H26Cl2N6O2 — CID 164565676

About 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 164565676) has the molecular formula C26H26Cl2N6O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 164565676
• Molecular Formula: C26H26Cl2N6O2
• Molecular Weight: 525.44 g/mol
• Exact Mass: 524.15
• IUPAC Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CCC(C(C)(C)O)C2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C26H26Cl2N6O2/c1-26(2,35)17-5-6-34(13-17)25-15(9-29)7-16(10-33-25)24(31)19-8-18(3-4-23(19)30)36-14-20-21(27)11-32-12-22(20)28/h3-4,7-8,10-12,17,31,35H,5-6,13-14,30H2,1-2H3/b31-24+
• InChIKey: QYSVJQLVJHUXNO-QFMPWRQOSA-N
• XLogP: 4.83
• TPSA: 132.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 164565676) is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CCC(C(C)(C)O)C2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is QYSVJQLVJHUXNO-QFMPWRQOSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2/c1-26(2,35)17-5-6-34(13-17)25-15(9-29)7-16(10-33-25)24(31)19-8-18(3-4-23(19)30)36-14-20-21(27)11-32-12-22(20)28/h3-4,7-8,10-12,17,31,35H,5-6,13-14,30H2,1-2H3/b31-24+.

What are the key properties of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 525.44 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 164565676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).