3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

C27H33ClFN7O2S — CID 175604729

About 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 175604729) has the molecular formula C27H33ClFN7O2S and a molecular weight of 574.13 g/mol. Its IUPAC name is 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 175604729
• Molecular Formula: C27H33ClFN7O2S
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.21
• IUPAC Name: 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
• SMILES: CN1CCN(C(CC(N)=O)c2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3SC(C)(C)CO)ccn2)CC1
• InChI: InChI=1S/C27H33ClFN7O2S/c1-27(2,16-37)39-26-23(14-21(33-34-26)19-12-17(28)4-5-20(19)29)32-18-6-7-31-22(13-18)24(15-25(30)38)36-10-8-35(3)9-11-36/h4-7,12-14,24,37H,8-11,15-16H2,1-3H3,(H2,30,38)(H,31,32,33)
• InChIKey: RFNPLDQFEIRVRE-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 175604729) is 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(C(CC(N)=O)c2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3SC(C)(C)CO)ccn2)CC1.

What is the InChIKey of 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is RFNPLDQFEIRVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN7O2S/c1-27(2,16-37)39-26-23(14-21(33-34-26)19-12-17(28)4-5-20(19)29)32-18-6-7-31-22(13-18)24(15-25(30)38)36-10-8-35(3)9-11-36/h4-7,12-14,24,37H,8-11,15-16H2,1-3H3,(H2,30,38)(H,31,32,33).

What are the key properties of 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 574.13 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-(5-chloro-2-fluorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylpyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 175604729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).