3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione

C29H40F2N8O6S — CID 178017359

About 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione

3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione (PubChem CID 178017359) has the molecular formula C29H40F2N8O6S and a molecular weight of 666.75 g/mol. Its IUPAC name is 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione
• PubChem CID: 178017359
• Molecular Formula: C29H40F2N8O6S
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.28
• IUPAC Name: 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione
• SMILES: COc1cc(C2CCN(CCCS(=O)(=O)N3CCC(Nc4ncc(OC(F)F)cn4)CC3)CC2)ncc1NC1CCC(=O)NC1=O
• InChI: InChI=1S/C29H40F2N8O6S/c1-44-25-15-23(32-18-24(25)36-22-3-4-26(40)37-27(22)41)19-5-10-38(11-6-19)9-2-14-46(42,43)39-12-7-20(8-13-39)35-29-33-16-21(17-34-29)45-28(30)31/h15-20,22,28,36H,2-14H2,1H3,(H,33,34,35)(H,37,40,41)
• InChIKey: ITQWZMOVKPVBHP-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 167.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione?

The IUPAC name of 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione (CID 178017359) is 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione.

What is the SMILES notation for 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione?

The canonical SMILES for 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione is COc1cc(C2CCN(CCCS(=O)(=O)N3CCC(Nc4ncc(OC(F)F)cn4)CC3)CC2)ncc1NC1CCC(=O)NC1=O.

What is the InChIKey of 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione?

The InChIKey is ITQWZMOVKPVBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N8O6S/c1-44-25-15-23(32-18-24(25)36-22-3-4-26(40)37-27(22)41)19-5-10-38(11-6-19)9-2-14-46(42,43)39-12-7-20(8-13-39)35-29-33-16-21(17-34-29)45-28(30)31/h15-20,22,28,36H,2-14H2,1H3,(H,33,34,35)(H,37,40,41).

What are the key properties of 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione?

3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione has a molecular weight of 666.75 g/mol, XLogP of 2.17, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[1-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpropyl]piperidin-4-yl]-4-methoxy-3-pyridinyl]amino]piperidine-2,6-dione is sourced from PubChem (CID 178017359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).