2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid

C27H32N6O5 — CID 54739209

About 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid

2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739209) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
• PubChem CID: 54739209
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid
• SMILES: CC(C)c1nn(Cc2ccc(-c3ccc(N4CCN(C)CC4)nc3)cc2)c(=O)c(C(=O)NCC(=O)O)c1O
• InChI: InChI=1S/C27H32N6O5/c1-17(2)24-25(36)23(26(37)29-15-22(34)35)27(38)33(30-24)16-18-4-6-19(7-5-18)20-8-9-21(28-14-20)32-12-10-31(3)11-13-32/h4-9,14,17,36H,10-13,15-16H2,1-3H3,(H,29,37)(H,34,35)
• InChIKey: YACWBZCPKGSXSL-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 140.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid (CID 54739209) is 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is CC(C)c1nn(Cc2ccc(-c3ccc(N4CCN(C)CC4)nc3)cc2)c(=O)c(C(=O)NCC(=O)O)c1O.

What is the InChIKey of 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?

The InChIKey is YACWBZCPKGSXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-17(2)24-25(36)23(26(37)29-15-22(34)35)27(38)33(30-24)16-18-4-6-19(7-5-18)20-8-9-21(28-14-20)32-12-10-31(3)11-13-32/h4-9,14,17,36H,10-13,15-16H2,1-3H3,(H,29,37)(H,34,35).

What are the key properties of 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid?

2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 520.59 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-hydroxy-2-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-3-oxo-6-propan-2-ylpyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).