4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one

C20H28ClN7O4 — CID 158668395

About 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one

4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one (PubChem CID 158668395) has the molecular formula C20H28ClN7O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
• PubChem CID: 158668395
• Molecular Formula: C20H28ClN7O4
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.19
• IUPAC Name: 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one
• SMILES: COC[C@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Nc1cn[nH]c(=O)c1C
• InChI: InChI=1S/C20H28ClN7O4/c1-14-17(11-24-26-19(14)30)25-16(12-31-2)13-32-8-3-18(29)27-4-6-28(7-5-27)20-22-9-15(21)10-23-20/h9-11,16H,3-8,12-13H2,1-2H3,(H2,25,26,30)/t16-/m1/s1
• InChIKey: IDQKADUWUHYVQE-MRXNPFEDSA-N
• XLogP: 0.70
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	0.70
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-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?

The IUPAC name of 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one (CID 158668395) is 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one is COC[C@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Nc1cn[nH]c(=O)c1C.

What is the InChIKey of 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?

The InChIKey is IDQKADUWUHYVQE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28ClN7O4/c1-14-17(11-24-26-19(14)30)25-16(12-31-2)13-32-8-3-18(29)27-4-6-28(7-5-27)20-22-9-15(21)10-23-20/h9-11,16H,3-8,12-13H2,1-2H3,(H2,25,26,30)/t16-/m1/s1.

What are the key properties of 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one?

4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one has a molecular weight of 465.94 g/mol, XLogP of 0.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]-3-methoxypropan-2-yl]amino]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 158668395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).