3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H41FN10O4 — CID 167278641

About 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167278641) has the molecular formula C41H41FN10O4 and a molecular weight of 756.84 g/mol. Its IUPAC name is 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167278641
• Molecular Formula: C41H41FN10O4
• Molecular Weight: 756.84 g/mol
• Exact Mass: 756.33
• IUPAC Name: 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCN(C2CN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)C3)C2)C[C@@H]1F
• InChI: InChI=1S/C41H41FN10O4/c42-32-22-48(15-14-33(32)52-39-36(38(43)44-23-45-39)37(47-52)24-7-10-30(11-8-24)56-29-4-2-1-3-5-29)27-18-50(19-27)28-20-49(21-28)26-9-6-25-17-51(41(55)31(25)16-26)34-12-13-35(53)46-40(34)54/h1-11,16,23,27-28,32-34H,12-15,17-22H2,(H2,43,44,45)(H,46,53,54)/t32-,33+,34?/m0/s1
• InChIKey: ZOKILDBVSCJCRB-QBBDPNOTSA-N
• XLogP: 3.79
• TPSA: 155.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.84
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167278641) is 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCN(C2CN(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)C3)C2)C[C@@H]1F.

What is the InChIKey of 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZOKILDBVSCJCRB-QBBDPNOTSA-N. The full InChI is InChI=1S/C41H41FN10O4/c42-32-22-48(15-14-33(32)52-39-36(38(43)44-23-45-39)37(47-52)24-7-10-30(11-8-24)56-29-4-2-1-3-5-29)27-18-50(19-27)28-20-49(21-28)26-9-6-25-17-51(41(55)31(25)16-26)34-12-13-35(53)46-40(34)54/h1-11,16,23,27-28,32-34H,12-15,17-22H2,(H2,43,44,45)(H,46,53,54)/t32-,33+,34?/m0/s1.

What are the key properties of 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 756.84 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-[(3S,4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167278641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).