1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone

C38H51N7O2 — CID 165399039

About 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone

1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone (PubChem CID 165399039) has the molecular formula C38H51N7O2 and a molecular weight of 637.87 g/mol. Its IUPAC name is 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone
• PubChem CID: 165399039
• Molecular Formula: C38H51N7O2
• Molecular Weight: 637.87 g/mol
• Exact Mass: 637.41
• IUPAC Name: 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(CCCCCCCc2cccc(-c3cc(N4CCN(CCO)CC4)n4nc(C)c(-c5ccccc5)c4n3)c2)CC1
• InChI: InChI=1S/C38H51N7O2/c1-30-37(33-14-8-6-9-15-33)38-39-35(29-36(45(38)40-30)44-24-20-42(21-25-44)26-27-46)34-16-11-13-32(28-34)12-7-4-3-5-10-17-41-18-22-43(23-19-41)31(2)47/h6,8-9,11,13-16,28-29,46H,3-5,7,10,12,17-27H2,1-2H3
• InChIKey: YSVIGJLKXZYWCK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.87
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone (CID 165399039) is 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCCCCCc2cccc(-c3cc(N4CCN(CCO)CC4)n4nc(C)c(-c5ccccc5)c4n3)c2)CC1.

What is the InChIKey of 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone?

The InChIKey is YSVIGJLKXZYWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N7O2/c1-30-37(33-14-8-6-9-15-33)38-39-35(29-36(45(38)40-30)44-24-20-42(21-25-44)26-27-46)34-16-11-13-32(28-34)12-7-4-3-5-10-17-41-18-22-43(23-19-41)31(2)47/h6,8-9,11,13-16,28-29,46H,3-5,7,10,12,17-27H2,1-2H3.

What are the key properties of 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone?

1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone has a molecular weight of 637.87 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]heptyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 165399039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).