N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C47H51FN12O6 — CID 167227193

About N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 167227193) has the molecular formula C47H51FN12O6 and a molecular weight of 899.00 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 167227193
• Molecular Formula: C47H51FN12O6
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.40
• IUPAC Name: N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(C4CN(CCN5CCN(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)CC5)C4)CC3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C47H51FN12O6/c1-66-38-10-6-30(48)22-36(38)44(62)50-24-28-2-4-29(5-3-28)41-40-42(49)51-27-52-43(40)60(54-41)31-12-14-57(15-13-31)33-25-56(26-33)17-16-55-18-20-58(21-19-55)32-7-8-34-35(23-32)47(65)59(46(34)64)37-9-11-39(61)53-45(37)63/h2-8,10,22-23,27,31,33,37H,9,11-21,24-26H2,1H3,(H,50,62)(H2,49,51,52)(H,53,61,63)/t37-/m0/s1
• InChIKey: UYJSOWCJBIZKES-QNGWXLTQSA-N
• XLogP: 2.70
• TPSA: 204.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.00
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 167227193) is N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(C4CN(CCN5CCN(c6ccc7c(c6)C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)CC5)C4)CC3)c3ncnc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is UYJSOWCJBIZKES-QNGWXLTQSA-N. The full InChI is InChI=1S/C47H51FN12O6/c1-66-38-10-6-30(48)22-36(38)44(62)50-24-28-2-4-29(5-3-28)41-40-42(49)51-27-52-43(40)60(54-41)31-12-14-57(15-13-31)33-25-56(26-33)17-16-55-18-20-58(21-19-55)32-7-8-34-35(23-32)47(65)59(46(34)64)37-9-11-39(61)53-45(37)63/h2-8,10,22-23,27,31,33,37H,9,11-21,24-26H2,1H3,(H,50,62)(H2,49,51,52)(H,53,61,63)/t37-/m0/s1.

What are the key properties of N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 899.00 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[1-[1-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]azetidin-3-yl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 167227193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).