4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide

C49H53FN12O5 — CID 167227191

About 4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide

4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide (PubChem CID 167227191) has the molecular formula C49H53FN12O5 and a molecular weight of 909.04 g/mol. Its IUPAC name is 4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide
• PubChem CID: 167227191
• Molecular Formula: C49H53FN12O5
• Molecular Weight: 909.04 g/mol
• Exact Mass: 908.42
• IUPAC Name: 4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(-c3ccc(N4CCC(CN5CCN(c6ccc(C(N)=O)c(CC[C@H]7CCC(=O)NC7=O)c6)CC5)CC4)nc3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C49H53FN12O5/c1-67-40-13-9-35(50)25-39(40)49(66)54-26-30-2-4-32(5-3-30)44-43-45(51)55-29-56-47(43)62(58-44)37-11-14-41(53-27-37)61-18-16-31(17-19-61)28-59-20-22-60(23-21-59)36-10-12-38(46(52)64)34(24-36)7-6-33-8-15-42(63)57-48(33)65/h2-5,9-14,24-25,27,29,31,33H,6-8,15-23,26,28H2,1H3,(H2,52,64)(H,54,66)(H2,51,55,56)(H,57,63,65)/t33-/m0/s1
• InChIKey: OITZHHYHSZLUPD-XIFFEERXSA-N
• XLogP: 4.66
• TPSA: 219.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.04
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide (CID 167227191) is 4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide.

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

The canonical SMILES for 4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(-c3ccc(N4CCC(CN5CCN(c6ccc(C(N)=O)c(CC[C@H]7CCC(=O)NC7=O)c6)CC5)CC4)nc3)c3ncnc(N)c23)cc1.

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

The InChIKey is OITZHHYHSZLUPD-XIFFEERXSA-N. The full InChI is InChI=1S/C49H53FN12O5/c1-67-40-13-9-35(50)25-39(40)49(66)54-26-30-2-4-32(5-3-30)44-43-45(51)55-29-56-47(43)62(58-44)37-11-14-41(53-27-37)61-18-16-31(17-19-61)28-59-20-22-60(23-21-59)36-10-12-38(46(52)64)34(24-36)7-6-33-8-15-42(63)57-48(33)65/h2-5,9-14,24-25,27,29,31,33H,6-8,15-23,26,28H2,1H3,(H2,52,64)(H,54,66)(H2,51,55,56)(H,57,63,65)/t33-/m0/s1.

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

4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide has a molecular weight of 909.04 g/mol, XLogP of 4.66, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[5-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 167227191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).