3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H48F2N10O4S — CID 153351830

About 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153351830) has the molecular formula C44H48F2N10O4S and a molecular weight of 851.00 g/mol. Its IUPAC name is 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153351830
• Molecular Formula: C44H48F2N10O4S
• Molecular Weight: 851.00 g/mol
• Exact Mass: 850.35
• IUPAC Name: 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCSc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C44H48F2N10O4S/c1-26(2)56-27(3)49-41-32(45)20-29(21-35(41)56)40-33(46)23-48-44(52-40)50-37-13-11-28(22-47-37)24-53-15-17-54(18-16-53)39(58)10-5-4-6-19-61-36-9-7-8-30-31(36)25-55(43(30)60)34-12-14-38(57)51-42(34)59/h7-9,11,13,20-23,26,34H,4-6,10,12,14-19,24-25H2,1-3H3,(H,51,57,59)(H,47,48,50,52)
• InChIKey: HQLWCKITITZDJJ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 158.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.00
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
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 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153351830) is 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCSc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HQLWCKITITZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N10O4S/c1-26(2)56-27(3)49-41-32(45)20-29(21-35(41)56)40-33(46)23-48-44(52-40)50-37-13-11-28(22-47-37)24-53-15-17-54(18-16-53)39(58)10-5-4-6-19-61-36-9-7-8-30-31(36)25-55(43(30)60)34-12-14-38(57)51-42(34)59/h7-9,11,13,20-23,26,34H,4-6,10,12,14-19,24-25H2,1-3H3,(H,51,57,59)(H,47,48,50,52).

What are the key properties of 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 851.00 g/mol, XLogP of 6.56, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-[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]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153351830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).