3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H52F2N12O4 — CID 155229398

About 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155229398) has the molecular formula C45H52F2N12O4 and a molecular weight of 862.99 g/mol. Its IUPAC name is 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155229398
• Molecular Formula: C45H52F2N12O4
• Molecular Weight: 862.99 g/mol
• Exact Mass: 862.42
• IUPAC Name: 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1c(N2CCN(CCN3CCN(Cc4ccc(Nc5ncc(F)c(-c6cc(F)c7nc(C)n(C(C)C)c7c6)n5)nc4)CC3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C45H52F2N12O4/c1-27(2)59-28(3)50-41-33(46)21-30(22-37(41)59)40-34(47)24-49-45(53-40)51-38-9-5-29(23-48-38)25-56-15-13-54(14-16-56)11-12-55-17-19-57(20-18-55)35-7-6-31-32(42(35)63-4)26-58(44(31)62)36-8-10-39(60)52-43(36)61/h5-7,9,21-24,27,36H,8,10-20,25-26H2,1-4H3,(H,52,60,61)(H,48,49,51,53)
• InChIKey: KBJAKZGWYZJHAA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 157.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.99
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
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 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155229398) is 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1c(N2CCN(CCN3CCN(Cc4ccc(Nc5ncc(F)c(-c6cc(F)c7nc(C)n(C(C)C)c7c6)n5)nc4)CC3)CC2)ccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KBJAKZGWYZJHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F2N12O4/c1-27(2)59-28(3)50-41-33(46)21-30(22-37(41)59)40-34(47)24-49-45(53-40)51-38-9-5-29(23-48-38)25-56-15-13-54(14-16-56)11-12-55-17-19-57(20-18-55)35-7-6-31-32(42(35)63-4)26-58(44(31)62)36-8-10-39(60)52-43(36)61/h5-7,9,21-24,27,36H,8,10-20,25-26H2,1-4H3,(H,52,60,61)(H,48,49,51,53).

What are the key properties of 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 862.99 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[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]ethyl]piperazin-1-yl]-7-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155229398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).