5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile

C26H28Cl2N8O2 — CID 171827724

About 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile

5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 171827724) has the molecular formula C26H28Cl2N8O2 and a molecular weight of 555.47 g/mol. Its IUPAC name is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 171827724
• Molecular Formula: C26H28Cl2N8O2
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.17
• IUPAC Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CC(N)(CNC)C2)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(OC)cc1N
• InChI: InChI=1S/C26H28Cl2N8O2/c1-14(23-18(27)9-34-10-19(23)28)38-22-5-17(20(30)6-21(22)37-3)24(31)16-4-15(7-29)25(35-8-16)36-12-26(32,13-36)11-33-2/h4-6,8-10,14,31,33H,11-13,30,32H2,1-3H3/b31-24+/t14-/m1/s1
• InChIKey: CEDCWKPTCCZIKZ-NODDJOGZSA-N
• XLogP: 3.54
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• 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	3.54
H-Bond Donors ≤ 5	4
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-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile (CID 171827724) is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CC(N)(CNC)C2)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(OC)cc1N.

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

The InChIKey is CEDCWKPTCCZIKZ-NODDJOGZSA-N. The full InChI is InChI=1S/C26H28Cl2N8O2/c1-14(23-18(27)9-34-10-19(23)28)38-22-5-17(20(30)6-21(22)37-3)24(31)16-4-15(7-29)25(35-8-16)36-12-26(32,13-36)11-33-2/h4-6,8-10,14,31,33H,11-13,30,32H2,1-3H3/b31-24+/t14-/m1/s1.

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

5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 555.47 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-(methylaminomethyl)azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171827724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).