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

C47H49FN12O5 — CID 167227190

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

4-[4-[[6-[3-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide (PubChem CID 167227190) has the molecular formula C47H49FN12O5 and a molecular weight of 880.99 g/mol. Its IUPAC name is 4-[4-[[6-[3-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[6-[3-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide
• PubChem CID: 167227190
• Molecular Formula: C47H49FN12O5
• Molecular Weight: 880.99 g/mol
• Exact Mass: 880.39
• IUPAC Name: 4-[4-[[6-[3-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CN(c4ccc(CN5CCN(c6ccc(C(N)=O)c(CC[C@H]7CCC(=O)NC7=O)c6)CC5)cn4)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C47H49FN12O5/c1-65-38-13-10-33(48)21-37(38)47(64)52-22-28-2-5-30(6-3-28)42-41-43(49)53-27-54-45(41)60(56-42)35-25-59(26-35)39-14-4-29(23-51-39)24-57-16-18-58(19-17-57)34-11-12-36(44(50)62)32(20-34)8-7-31-9-15-40(61)55-46(31)63/h2-6,10-14,20-21,23,27,31,35H,7-9,15-19,22,24-26H2,1H3,(H2,50,62)(H,52,64)(H2,49,53,54)(H,55,61,63)/t31-/m0/s1
• InChIKey: XDJHBZCKZBQHIT-HKBQPEDESA-N
• XLogP: 4.02
• TPSA: 219.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.99
LogP ≤ 5	4.02
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-[[6-[3-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide?

The IUPAC name of 4-[4-[[6-[3-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide (CID 167227190) is 4-[4-[[6-[3-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide.

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

The canonical SMILES for 4-[4-[[6-[3-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CN(c4ccc(CN5CCN(c6ccc(C(N)=O)c(CC[C@H]7CCC(=O)NC7=O)c6)CC5)cn4)C3)c3ncnc(N)c23)cc1.

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

The InChIKey is XDJHBZCKZBQHIT-HKBQPEDESA-N. The full InChI is InChI=1S/C47H49FN12O5/c1-65-38-13-10-33(48)21-37(38)47(64)52-22-28-2-5-30(6-3-28)42-41-43(49)53-27-54-45(41)60(56-42)35-25-59(26-35)39-14-4-29(23-51-39)24-57-16-18-58(19-17-57)34-11-12-36(44(50)62)32(20-34)8-7-31-9-15-40(61)55-46(31)63/h2-6,10-14,20-21,23,27,31,35H,7-9,15-19,22,24-26H2,1H3,(H2,50,62)(H,52,64)(H2,49,53,54)(H,55,61,63)/t31-/m0/s1.

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

4-[4-[[6-[3-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide has a molecular weight of 880.99 g/mol, XLogP of 4.02, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-[3-[4-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-[2-[(3S)-2,6-dioxopiperidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 167227190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).