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

C33H39ClFN9O3 — CID 156817313

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

3-[6-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156817313) has the molecular formula C33H39ClFN9O3 and a molecular weight of 664.19 g/mol. Its IUPAC name is 3-[6-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156817313
• Molecular Formula: C33H39ClFN9O3
• Molecular Weight: 664.19 g/mol
• Exact Mass: 663.28
• IUPAC Name: 3-[6-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C33H39ClFN9O3/c1-43-28(12-18-2-3-18)23(15-39-43)30-24(34)16-38-33(42-30)40-21-6-4-20(5-7-21)36-10-11-37-26-13-19-17-44(32(47)22(19)14-25(26)35)27-8-9-29(45)41-31(27)46/h13-16,18,20-21,27,36-37H,2-12,17H2,1H3,(H,38,40,42)(H,41,45,46)
• InChIKey: VNUZZPWTGZQWGY-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 146.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.19
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[6-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156817313) is 3-[6-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ncc(-c2nc(NC3CCC(NCCNc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ncc2Cl)c1CC1CC1.

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

The InChIKey is VNUZZPWTGZQWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClFN9O3/c1-43-28(12-18-2-3-18)23(15-39-43)30-24(34)16-38-33(42-30)40-21-6-4-20(5-7-21)36-10-11-37-26-13-19-17-44(32(47)22(19)14-25(26)35)27-8-9-29(45)41-31(27)46/h13-16,18,20-21,27,36-37H,2-12,17H2,1H3,(H,38,40,42)(H,41,45,46).

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

3-[6-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 664.19 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]ethylamino]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156817313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).