2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine

C29H35N7O2 — CID 159444917

About 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine

2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine (PubChem CID 159444917) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine
• PubChem CID: 159444917
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine
• SMILES: COCCN1CCN(c2ccc(Cc3nccc(-c4cn(CCOC)nc4-c4cccnc4)n3)cc2)CC1
• InChI: InChI=1S/C29H35N7O2/c1-37-18-16-34-12-14-35(15-13-34)25-7-5-23(6-8-25)20-28-31-11-9-27(32-28)26-22-36(17-19-38-2)33-29(26)24-4-3-10-30-21-24/h3-11,21-22H,12-20H2,1-2H3
• InChIKey: LSQHJLVJRHXHSE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 81.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine?

The IUPAC name of 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine (CID 159444917) is 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine.

What is the SMILES notation for 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine?

The canonical SMILES for 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine is COCCN1CCN(c2ccc(Cc3nccc(-c4cn(CCOC)nc4-c4cccnc4)n3)cc2)CC1.

What is the InChIKey of 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine?

The InChIKey is LSQHJLVJRHXHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-37-18-16-34-12-14-35(15-13-34)25-7-5-23(6-8-25)20-28-31-11-9-27(32-28)26-22-36(17-19-38-2)33-29(26)24-4-3-10-30-21-24/h3-11,21-22H,12-20H2,1-2H3.

What are the key properties of 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine?

2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine has a molecular weight of 513.65 g/mol, XLogP of 3.41, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine is sourced from PubChem (CID 159444917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).