2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine

C64H62N14O6S3 — CID 135300260

About 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine

2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 135300260) has the molecular formula C64H62N14O6S3 and a molecular weight of 1219.49 g/mol. Its IUPAC name is 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 135300260
• Molecular Formula: C64H62N14O6S3
• Molecular Weight: 1219.49 g/mol
• Exact Mass: 1218.41
• IUPAC Name: 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
• SMILES: CCCCS(=O)c1cc2nc(-c3ccc(OCCCCCS(=O)c4cc5nc(-c6ccc(OCCCCCS(=O)c7cc8nc(-c9ccc(OC)cc9)cc(-c9cccnc9)n8n7)cc6)cc(-c6cncnc6)n5n4)cc3)cc(-c3cnn(C)c3)n2n1
• InChI: InChI=1S/C64H62N14O6S3/c1-4-5-29-85(79)62-37-61-71-55(34-58(78(61)74-62)49-41-68-75(2)42-49)46-18-24-52(25-19-46)84-28-9-7-11-31-87(81)64-36-60-70-54(33-57(77(60)73-64)48-39-66-43-67-40-48)45-16-22-51(23-17-45)83-27-8-6-10-30-86(80)63-35-59-69-53(44-14-20-50(82-3)21-15-44)32-56(76(59)72-63)47-13-12-26-65-38-47/h12-26,32-43H,4-11,27-31H2,1-3H3
• InChIKey: OUAFPEBADMBBFR-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 225.96 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.49
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine (CID 135300260) is 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is CCCCS(=O)c1cc2nc(-c3ccc(OCCCCCS(=O)c4cc5nc(-c6ccc(OCCCCCS(=O)c7cc8nc(-c9ccc(OC)cc9)cc(-c9cccnc9)n8n7)cc6)cc(-c6cncnc6)n5n4)cc3)cc(-c3cnn(C)c3)n2n1.

What is the InChIKey of 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?

The InChIKey is OUAFPEBADMBBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62N14O6S3/c1-4-5-29-85(79)62-37-61-71-55(34-58(78(61)74-62)49-41-68-75(2)42-49)46-18-24-52(25-19-46)84-28-9-7-11-31-87(81)64-36-60-70-54(33-57(77(60)73-64)48-39-66-43-67-40-48)45-16-22-51(23-17-45)83-27-8-6-10-30-86(80)63-35-59-69-53(44-14-20-50(82-3)21-15-44)32-56(76(59)72-63)47-13-12-26-65-38-47/h12-26,32-43H,4-11,27-31H2,1-3H3.

What are the key properties of 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine?

2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 1219.49 g/mol, XLogP of 11.37, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[2-[5-[4-[2-butylsulfinyl-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]pentylsulfinyl]-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135300260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).