tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate

C39H54N6O6 — CID 163269267

About tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 163269267) has the molecular formula C39H54N6O6 and a molecular weight of 702.90 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 163269267
• Molecular Formula: C39H54N6O6
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.41
• IUPAC Name: tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cc1nn2c(N3CCN(CCO)CC3)cc(-c3ccc(CCCOCCOCCOCCNC(=O)OC(C)(C)C)cc3)nc2c1-c1ccccc1
• InChI: InChI=1S/C39H54N6O6/c1-30-36(33-10-6-5-7-11-33)37-41-34(29-35(45(37)42-30)44-19-17-43(18-20-44)21-22-46)32-14-12-31(13-15-32)9-8-23-48-25-27-50-28-26-49-24-16-40-38(47)51-39(2,3)4/h5-7,10-15,29,46H,8-9,16-28H2,1-4H3,(H,40,47)
• InChIKey: MZUDGITUGWHMHX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 122.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate (CID 163269267) is tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate is Cc1nn2c(N3CCN(CCO)CC3)cc(-c3ccc(CCCOCCOCCOCCNC(=O)OC(C)(C)C)cc3)nc2c1-c1ccccc1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is MZUDGITUGWHMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O6/c1-30-36(33-10-6-5-7-11-33)37-41-34(29-35(45(37)42-30)44-19-17-43(18-20-44)21-22-46)32-14-12-31(13-15-32)9-8-23-48-25-27-50-28-26-49-24-16-40-38(47)51-39(2,3)4/h5-7,10-15,29,46H,8-9,16-28H2,1-4H3,(H,40,47).

What are the key properties of tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 702.90 g/mol, XLogP of 4.99, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[3-[4-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 163269267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).