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

C45H53ClFN9O4 — CID 156817432

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

3-[7-[1-[[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156817432) has the molecular formula C45H53ClFN9O4 and a molecular weight of 838.43 g/mol. Its IUPAC name is 3-[7-[1-[[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[1-[[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156817432
• Molecular Formula: C45H53ClFN9O4
• Molecular Weight: 838.43 g/mol
• Exact Mass: 837.39
• IUPAC Name: 3-[7-[1-[[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCOc4ccc(CN5CCC(c6cc(F)cc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C45H53ClFN9O4/c1-54-40(20-27-2-3-27)36(23-50-54)42-38(46)24-49-45(53-42)51-32-8-6-31(7-9-32)48-16-19-60-33-10-4-28(5-11-33)25-55-17-14-29(15-18-55)34-21-30(47)22-35-37(34)26-56(44(35)59)39-12-13-41(57)52-43(39)58/h4-5,10-11,21-24,27,29,31-32,39,48H,2-3,6-9,12-20,25-26H2,1H3,(H,49,51,53)(H,52,57,58)
• InChIKey: MMYMECOKUZEDTQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 146.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.43
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
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-[[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[1-[[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156817432) is 3-[7-[1-[[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[1-[[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ncc(-c2nc(NC3CCC(NCCOc4ccc(CN5CCC(c6cc(F)cc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)CC3)ncc2Cl)c1CC1CC1.

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

The InChIKey is MMYMECOKUZEDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53ClFN9O4/c1-54-40(20-27-2-3-27)36(23-50-54)42-38(46)24-49-45(53-42)51-32-8-6-31(7-9-32)48-16-19-60-33-10-4-28(5-11-33)25-55-17-14-29(15-18-55)34-21-30(47)22-35-37(34)26-56(44(35)59)39-12-13-41(57)52-43(39)58/h4-5,10-11,21-24,27,29,31-32,39,48H,2-3,6-9,12-20,25-26H2,1H3,(H,49,51,53)(H,52,57,58).

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

3-[7-[1-[[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 838.43 g/mol, XLogP of 6.15, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[[4-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethoxy]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156817432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).