4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H26F3N7O4 — CID 169085853

About 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169085853) has the molecular formula C21H26F3N7O4 and a molecular weight of 497.48 g/mol. Its IUPAC name is 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 169085853
• Molecular Formula: C21H26F3N7O4
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.20
• IUPAC Name: 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C[C@@H](COCCC(=O)N1CCN(c2ncc3c(n2)OCC3)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C21H26F3N7O4/c1-13(27-15-11-26-29-18(33)17(15)21(22,23)24)12-34-8-3-16(32)30-4-6-31(7-5-30)20-25-10-14-2-9-35-19(14)28-20/h10-11,13H,2-9,12H2,1H3,(H2,27,29,33)/t13-/m0/s1
• InChIKey: XHFNKWWCYFNEJS-ZDUSSCGKSA-N
• XLogP: 1.07
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169085853) is 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is C[C@@H](COCCC(=O)N1CCN(c2ncc3c(n2)OCC3)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is XHFNKWWCYFNEJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26F3N7O4/c1-13(27-15-11-26-29-18(33)17(15)21(22,23)24)12-34-8-3-16(32)30-4-6-31(7-5-30)20-25-10-14-2-9-35-19(14)28-20/h10-11,13H,2-9,12H2,1H3,(H2,27,29,33)/t13-/m0/s1.

What are the key properties of 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 497.48 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[3-[4-(5,6-dihydrofuro[2,3-d]pyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169085853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).