3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C43H55F2N9O4 — CID 172591902

About 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 172591902) has the molecular formula C43H55F2N9O4 and a molecular weight of 799.97 g/mol. Its IUPAC name is 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 172591902
• Molecular Formula: C43H55F2N9O4
• Molecular Weight: 799.97 g/mol
• Exact Mass: 799.43
• IUPAC Name: 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: O=C1CCC(Nc2ccc(C3CCN(C4CCC(NC(O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCCCC8=O)n7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C43H55F2N9O4/c44-33-24-30(47-36-17-18-38(55)51-42(36)58)13-16-32(33)26-19-22-53(23-20-26)31-14-11-28(12-15-31)48-41(57)27-7-9-29(10-8-27)49-43-46-25-34(45)40(52-43)35-4-3-5-37(50-35)54-21-2-1-6-39(54)56/h3-5,13,16,24-29,31,36,41,47-48,57H,1-2,6-12,14-15,17-23H2,(H,46,49,52)(H,51,55,58)
• InChIKey: SCWDFDHDTMIHAW-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 164.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.97
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 172591902) is 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(C3CCN(C4CCC(NC(O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCCCC8=O)n7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is SCWDFDHDTMIHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55F2N9O4/c44-33-24-30(47-36-17-18-38(55)51-42(36)58)13-16-32(33)26-19-22-53(23-20-26)31-14-11-28(12-15-31)48-41(57)27-7-9-29(10-8-27)49-43-46-25-34(45)40(52-43)35-4-3-5-37(50-35)54-21-2-1-6-39(54)56/h3-5,13,16,24-29,31,36,41,47-48,57H,1-2,6-12,14-15,17-23H2,(H,46,49,52)(H,51,55,58).

What are the key properties of 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 799.97 g/mol, XLogP of 5.62, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[1-[4-[[[4-[[5-fluoro-4-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]-hydroxymethyl]amino]cyclohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 172591902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).