4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide

C29H34ClFN6O3 — CID 164911533

About 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide

4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide (PubChem CID 164911533) has the molecular formula C29H34ClFN6O3 and a molecular weight of 569.08 g/mol. Its IUPAC name is 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide
• PubChem CID: 164911533
• Molecular Formula: C29H34ClFN6O3
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.24
• IUPAC Name: 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide
• SMILES: CCC/N=C/c1cc(C(=O)NCC(c2cc(NCC)c(O)c(-c3ccnc(Cl)c3F)n2)C2CC2)cc(OC)c1N
• InChI: InChI=1S/C29H34ClFN6O3/c1-4-9-33-14-18-11-17(12-23(40-3)25(18)32)29(39)36-15-20(16-6-7-16)21-13-22(34-5-2)27(38)26(37-21)19-8-10-35-28(30)24(19)31/h8,10-14,16,20,38H,4-7,9,15,32H2,1-3H3,(H,34,37)(H,36,39)/b33-14+
• InChIKey: YRCKSLZPFDBKTC-ZHSUKTGHSA-N
• XLogP: 5.42
• TPSA: 134.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide?

The IUPAC name of 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide (CID 164911533) is 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide.

What is the SMILES notation for 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide?

The canonical SMILES for 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide is CCC/N=C/c1cc(C(=O)NCC(c2cc(NCC)c(O)c(-c3ccnc(Cl)c3F)n2)C2CC2)cc(OC)c1N.

What is the InChIKey of 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide?

The InChIKey is YRCKSLZPFDBKTC-ZHSUKTGHSA-N. The full InChI is InChI=1S/C29H34ClFN6O3/c1-4-9-33-14-18-11-17(12-23(40-3)25(18)32)29(39)36-15-20(16-6-7-16)21-13-22(34-5-2)27(38)26(37-21)19-8-10-35-28(30)24(19)31/h8,10-14,16,20,38H,4-7,9,15,32H2,1-3H3,(H,34,37)(H,36,39)/b33-14+.

What are the key properties of 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide?

4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide has a molecular weight of 569.08 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[6-(2-chloro-3-fluoro-4-pyridinyl)-4-(ethylamino)-5-hydroxy-2-pyridinyl]-2-cyclopropylethyl]-3-methoxy-5-(propyliminomethyl)benzamide is sourced from PubChem (CID 164911533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).