3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H41F3N10O3 — CID 168872421

About 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168872421) has the molecular formula C40H41F3N10O3 and a molecular weight of 766.83 g/mol. Its IUPAC name is 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168872421
• Molecular Formula: C40H41F3N10O3
• Molecular Weight: 766.83 g/mol
• Exact Mass: 766.33
• IUPAC Name: 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)Cc6ccc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C40H41F3N10O3/c1-21(2)53-22(3)46-37-29(41)15-24(16-32(37)53)36-30(42)18-45-40(49-36)47-33-9-6-26(17-44-33)51-13-11-25(12-14-51)50(4)19-23-5-7-27-28(35(23)43)20-52(39(27)56)31-8-10-34(54)48-38(31)55/h5-7,9,15-18,21,25,31H,8,10-14,19-20H2,1-4H3,(H,48,54,55)(H,44,45,47,49)
• InChIKey: FZZWWYKTIDVRQB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 141.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.83
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168872421) is 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N(C)Cc6ccc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FZZWWYKTIDVRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N10O3/c1-21(2)53-22(3)46-37-29(41)15-24(16-32(37)53)36-30(42)18-45-40(49-36)47-33-9-6-26(17-44-33)51-13-11-25(12-14-51)50(4)19-23-5-7-27-28(35(23)43)20-52(39(27)56)31-8-10-34(54)48-38(31)55/h5-7,9,15-18,21,25,31H,8,10-14,19-20H2,1-4H3,(H,48,54,55)(H,44,45,47,49).

What are the key properties of 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 766.83 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-fluoro-6-[[[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168872421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).