5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C42H45F2N11O3 — CID 169188706

About 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169188706) has the molecular formula C42H45F2N11O3 and a molecular weight of 789.89 g/mol. Its IUPAC name is 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 169188706
• Molecular Formula: C42H45F2N11O3
• Molecular Weight: 789.89 g/mol
• Exact Mass: 789.37
• IUPAC Name: 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(NCCCN4CCN(Cc5ccc(Nc6ncc(F)c(-c7cc(F)c8nc(C)n(C(C)C)c8c7)n6)nc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H45F2N11O3/c1-24(2)54-26(4)49-38-32(43)18-28(19-35(38)54)37-33(44)22-47-42(51-37)50-36-11-7-27(21-46-36)23-53-16-14-52(15-17-53)13-5-12-45-29-8-9-30-31(20-29)41(58)55(40(30)57)34-10-6-25(3)48-39(34)56/h7-9,11,18-22,24,34,45H,3,5-6,10,12-17,23H2,1-2,4H3,(H,48,56)(H,46,47,50,51)
• InChIKey: VAGVRIFAWOJENR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 153.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.89
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 169188706) is 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(NCCCN4CCN(Cc5ccc(Nc6ncc(F)c(-c7cc(F)c8nc(C)n(C(C)C)c8c7)n6)nc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is VAGVRIFAWOJENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F2N11O3/c1-24(2)54-26(4)49-38-32(43)18-28(19-35(38)54)37-33(44)22-47-42(51-37)50-36-11-7-27(21-46-36)23-53-16-14-52(15-17-53)13-5-12-45-29-8-9-30-31(20-29)41(58)55(40(30)57)34-10-6-25(3)48-39(34)56/h7-9,11,18-22,24,34,45H,3,5-6,10,12-17,23H2,1-2,4H3,(H,48,56)(H,46,47,50,51).

What are the key properties of 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 789.89 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]propylamino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169188706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).