6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde

C29H24Cl2FN5O3 — CID 166066357

About 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde

6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde (PubChem CID 166066357) has the molecular formula C29H24Cl2FN5O3 and a molecular weight of 580.45 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
• PubChem CID: 166066357
• Molecular Formula: C29H24Cl2FN5O3
• Molecular Weight: 580.45 g/mol
• Exact Mass: 579.12
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc(CN5CCNC(=O)C5)c4F)c3Cl)c2Cl)ccc1C=O
• InChI: InChI=1S/C29H24Cl2FN5O3/c1-40-29-18(16-38)8-9-22(36-29)21-6-2-4-19(25(21)30)20-5-3-7-23(26(20)31)35-28-27(32)17(10-11-34-28)14-37-13-12-33-24(39)15-37/h2-11,16H,12-15H2,1H3,(H,33,39)(H,34,35)
• InChIKey: ZSKDRSPVADAHSZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.45
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde (CID 166066357) is 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde is COc1nc(-c2cccc(-c3cccc(Nc4nccc(CN5CCNC(=O)C5)c4F)c3Cl)c2Cl)ccc1C=O.

What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

The InChIKey is ZSKDRSPVADAHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O3/c1-40-29-18(16-38)8-9-22(36-29)21-6-2-4-19(25(21)30)20-5-3-7-23(26(20)31)35-28-27(32)17(10-11-34-28)14-37-13-12-33-24(39)15-37/h2-11,16H,12-15H2,1H3,(H,33,39)(H,34,35).

What are the key properties of 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde?

6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 580.45 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-3-[2-chloro-3-[[3-fluoro-4-[(3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 166066357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).