(2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C23H37N5O3 — CID 29149857

About (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

(2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 29149857) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• PubChem CID: 29149857
• Molecular Formula: C23H37N5O3
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.29
• IUPAC Name: (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• SMILES: COc1ccc(CNCCn2nc(C)cc2C)cc1OC[C@H](O)CN1CCN(C)CC1
• InChI: InChI=1S/C23H37N5O3/c1-18-13-19(2)28(25-18)8-7-24-15-20-5-6-22(30-4)23(14-20)31-17-21(29)16-27-11-9-26(3)10-12-27/h5-6,13-14,21,24,29H,7-12,15-17H2,1-4H3/t21-/m1/s1
• InChIKey: ACELVJZVUAHBAC-OAQYLSRUSA-N
• XLogP: 1.29
• TPSA: 75.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

The IUPAC name of (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 29149857) is (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

What is the SMILES notation for (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

The canonical SMILES for (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is COc1ccc(CNCCn2nc(C)cc2C)cc1OC[C@H](O)CN1CCN(C)CC1.

What is the InChIKey of (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

The InChIKey is ACELVJZVUAHBAC-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-18-13-19(2)28(25-18)8-7-24-15-20-5-6-22(30-4)23(14-20)31-17-21(29)16-27-11-9-26(3)10-12-27/h5-6,13-14,21,24,29H,7-12,15-17H2,1-4H3/t21-/m1/s1.

What are the key properties of (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

(2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 431.58 g/mol, XLogP of 1.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 29149857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).