N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide

C42H43FN10O6 — CID 167319741

About N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide

N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide (PubChem CID 167319741) has the molecular formula C42H43FN10O6 and a molecular weight of 802.87 g/mol. Its IUPAC name is N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide
• PubChem CID: 167319741
• Molecular Formula: C42H43FN10O6
• Molecular Weight: 802.87 g/mol
• Exact Mass: 802.34
• IUPAC Name: N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide
• SMILES: COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(CC(=O)NCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1
• InChI: InChI=1S/C42H43FN10O6/c1-59-32-10-6-8-28(43)36(32)39-46-23-30-38(48-39)37(50-49-30)25-11-13-26(14-12-25)52-21-19-51(20-22-52)24-34(55)45-18-4-2-3-17-44-29-9-5-7-27-35(29)42(58)53(41(27)57)31-15-16-33(54)47-40(31)56/h5-14,23,31,44H,2-4,15-22,24H2,1H3,(H,45,55)(H,49,50)(H,47,54,56)
• InChIKey: KRHHJIHCCCMXCB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 194.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.87
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide (CID 167319741) is N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(CC(=O)NCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c2n1.

What is the InChIKey of N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide?

The InChIKey is KRHHJIHCCCMXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43FN10O6/c1-59-32-10-6-8-28(43)36(32)39-46-23-30-38(48-39)37(50-49-30)25-11-13-26(14-12-25)52-21-19-51(20-22-52)24-34(55)45-18-4-2-3-17-44-29-9-5-7-27-35(29)42(58)53(41(27)57)31-15-16-33(54)47-40(31)56/h5-14,23,31,44H,2-4,15-22,24H2,1H3,(H,45,55)(H,49,50)(H,47,54,56).

What are the key properties of N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide?

N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide has a molecular weight of 802.87 g/mol, XLogP of 3.76, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-2-[4-[4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 167319741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).