3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H58ClFN10O3 — CID 156817489

About 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156817489) has the molecular formula C47H58ClFN10O3 and a molecular weight of 865.50 g/mol. Its IUPAC name is 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156817489
• Molecular Formula: C47H58ClFN10O3
• Molecular Weight: 865.50 g/mol
• Exact Mass: 864.44
• IUPAC Name: 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCCNc4ccc(CCN5CCC(c6cc(F)cc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C47H58ClFN10O3/c1-57-42(23-30-3-4-30)38(26-53-57)44-40(48)27-52-47(56-44)54-35-11-9-34(10-12-35)51-19-2-18-50-33-7-5-29(6-8-33)15-20-58-21-16-31(17-22-58)36-24-32(49)25-37-39(36)28-59(46(37)62)41-13-14-43(60)55-45(41)61/h5-8,24-27,30-31,34-35,41,50-51H,2-4,9-23,28H2,1H3,(H,52,54,56)(H,55,60,61)
• InChIKey: NBMIJKVPFGUDJL-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 149.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.50
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156817489) is 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ncc(-c2nc(NC3CCC(NCCCNc4ccc(CCN5CCC(c6cc(F)cc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NBMIJKVPFGUDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58ClFN10O3/c1-57-42(23-30-3-4-30)38(26-53-57)44-40(48)27-52-47(56-44)54-35-11-9-34(10-12-35)51-19-2-18-50-33-7-5-29(6-8-33)15-20-58-21-16-31(17-22-58)36-24-32(49)25-37-39(36)28-59(46(37)62)41-13-14-43(60)55-45(41)61/h5-8,24-27,30-31,34-35,41,50-51H,2-4,9-23,28H2,1H3,(H,52,54,56)(H,55,60,61).

What are the key properties of 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 865.50 g/mol, XLogP of 6.62, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[2-[4-[3-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]propylamino]phenyl]ethyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156817489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).