4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine

C27H31Cl2N5O3 — CID 167291024

About 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine

4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine (PubChem CID 167291024) has the molecular formula C27H31Cl2N5O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine
• PubChem CID: 167291024
• Molecular Formula: C27H31Cl2N5O3
• Molecular Weight: 544.48 g/mol
• Exact Mass: 543.18
• IUPAC Name: 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine
• SMILES: [H]/N=C(\c1ccnc(NCCOC)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1NC1CCCCO1
• InChI: InChI=1S/C27H31Cl2N5O3/c1-17(26-21(28)15-31-16-22(26)29)37-19-6-7-23(34-25-5-3-4-11-36-25)20(14-19)27(30)18-8-9-32-24(13-18)33-10-12-35-2/h6-9,13-17,25,30,34H,3-5,10-12H2,1-2H3,(H,32,33)/b30-27+/t17-,25?/m1/s1
• InChIKey: RSQFKHYXDILYMN-SXXDZCONSA-N
• XLogP: 6.34
• TPSA: 101.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine?

The IUPAC name of 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine (CID 167291024) is 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine.

What is the SMILES notation for 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine?

The canonical SMILES for 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine is [H]/N=C(\c1ccnc(NCCOC)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1NC1CCCCO1.

What is the InChIKey of 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine?

The InChIKey is RSQFKHYXDILYMN-SXXDZCONSA-N. The full InChI is InChI=1S/C27H31Cl2N5O3/c1-17(26-21(28)15-31-16-22(26)29)37-19-6-7-23(34-25-5-3-4-11-36-25)20(14-19)27(30)18-8-9-32-24(13-18)33-10-12-35-2/h6-9,13-17,25,30,34H,3-5,10-12H2,1-2H3,(H,32,33)/b30-27+/t17-,25?/m1/s1.

What are the key properties of 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine?

4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine has a molecular weight of 544.48 g/mol, XLogP of 6.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine is sourced from PubChem (CID 167291024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).