4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one

C23H30ClN7O3 — CID 159054760

About 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one

4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one (PubChem CID 159054760) has the molecular formula C23H30ClN7O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one
• PubChem CID: 159054760
• Molecular Formula: C23H30ClN7O3
• Molecular Weight: 487.99 g/mol
• Exact Mass: 487.21
• IUPAC Name: 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one
• SMILES: Cc1c(N2CCC[C@H]2[C@H]2CC[C@H](CC(=O)N3CCN(c4ncc(Cl)cn4)CC3)O2)cn[nH]c1=O
• InChI: InChI=1S/C23H30ClN7O3/c1-15-19(14-27-28-22(15)33)31-6-2-3-18(31)20-5-4-17(34-20)11-21(32)29-7-9-30(10-8-29)23-25-12-16(24)13-26-23/h12-14,17-18,20H,2-11H2,1H3,(H,28,33)/t17-,18+,20-/m1/s1
• InChIKey: OTVXZCPDGOKLCE-WSTZPKSXSA-N
• XLogP: 1.78
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.99
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one?

The IUPAC name of 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one (CID 159054760) is 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one.

What is the SMILES notation for 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one?

The canonical SMILES for 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one is Cc1c(N2CCC[C@H]2[C@H]2CC[C@H](CC(=O)N3CCN(c4ncc(Cl)cn4)CC3)O2)cn[nH]c1=O.

What is the InChIKey of 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one?

The InChIKey is OTVXZCPDGOKLCE-WSTZPKSXSA-N. The full InChI is InChI=1S/C23H30ClN7O3/c1-15-19(14-27-28-22(15)33)31-6-2-3-18(31)20-5-4-17(34-20)11-21(32)29-7-9-30(10-8-29)23-25-12-16(24)13-26-23/h12-14,17-18,20H,2-11H2,1H3,(H,28,33)/t17-,18+,20-/m1/s1.

What are the key properties of 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one?

4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one has a molecular weight of 487.99 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 159054760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).