3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C51H62N10O4 — CID 163269428

About 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163269428) has the molecular formula C51H62N10O4 and a molecular weight of 879.12 g/mol. Its IUPAC name is 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163269428
• Molecular Formula: C51H62N10O4
• Molecular Weight: 879.12 g/mol
• Exact Mass: 878.50
• IUPAC Name: 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCN4CCN(CCN5CCC(c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)nc2c1-c1ccccc1
• InChI: InChI=1S/C51H62N10O4/c1-36-48(39-8-3-2-4-9-39)49-52-44(34-47(61(49)54-36)59-29-27-58(28-30-59)31-32-62)40-10-5-7-37(33-40)15-18-56-22-25-57(26-23-56)24-21-55-19-16-38(17-20-55)41-11-6-12-42-43(41)35-60(51(42)65)45-13-14-46(63)53-50(45)64/h2-12,33-34,38,45,62H,13-32,35H2,1H3,(H,53,63,64)
• InChIKey: NLMNQDKYLQQJRD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 133.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.12
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163269428) is 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCN4CCN(CCN5CCC(c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)nc2c1-c1ccccc1.

What is the InChIKey of 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NLMNQDKYLQQJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N10O4/c1-36-48(39-8-3-2-4-9-39)49-52-44(34-47(61(49)54-36)59-29-27-58(28-30-59)31-32-62)40-10-5-7-37(33-40)15-18-56-22-25-57(26-23-56)24-21-55-19-16-38(17-20-55)41-11-6-12-42-43(41)35-60(51(42)65)45-13-14-46(63)53-50(45)64/h2-12,33-34,38,45,62H,13-32,35H2,1H3,(H,53,63,64).

What are the key properties of 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 879.12 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[2-[4-[2-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163269428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).