methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate

C26H29ClFN7O3 — CID 163902865

About methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate

methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate (PubChem CID 163902865) has the molecular formula C26H29ClFN7O3 and a molecular weight of 542.02 g/mol. Its IUPAC name is methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate
• PubChem CID: 163902865
• Molecular Formula: C26H29ClFN7O3
• Molecular Weight: 542.02 g/mol
• Exact Mass: 541.20
• IUPAC Name: methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate
• SMILES: COC(=O)CC1CN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3C)ccn2)CCN1
• InChI: InChI=1S/C26H29ClFN7O3/c1-16-22(14-23(34-33-16)20-11-17(27)3-4-21(20)28)31-18-5-7-30-24(12-18)32-25(36)6-9-35-10-8-29-19(15-35)13-26(37)38-2/h3-5,7,11-12,14,19,29H,6,8-10,13,15H2,1-2H3,(H2,30,31,32,34,36)
• InChIKey: QLJORNUYYHLSPT-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.02
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate?

The IUPAC name of methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate (CID 163902865) is methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate.

What is the SMILES notation for methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate?

The canonical SMILES for methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate is COC(=O)CC1CN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3C)ccn2)CCN1.

What is the InChIKey of methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate?

The InChIKey is QLJORNUYYHLSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7O3/c1-16-22(14-23(34-33-16)20-11-17(27)3-4-21(20)28)31-18-5-7-30-24(12-18)32-25(36)6-9-35-10-8-29-19(15-35)13-26(37)38-2/h3-5,7,11-12,14,19,29H,6,8-10,13,15H2,1-2H3,(H2,30,31,32,34,36).

What are the key properties of methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate?

methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate has a molecular weight of 542.02 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-[[4-[[6-(5-chloro-2-fluorophenyl)-3-methylpyridazin-4-yl]amino]-2-pyridinyl]amino]-3-oxopropyl]piperazin-2-yl]acetate is sourced from PubChem (CID 163902865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).